ChEBI
  Mrv2104 06072104192D          

 61 67  0  0  1  0            999 V2000
    9.5939  -14.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8793  -15.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8793  -15.8704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5939  -16.2826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3085  -15.8704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0689  -16.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7834  -15.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7834  -15.0459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0689  -14.6336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3085  -15.0459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0689  -13.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7834  -13.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5438  -13.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5438  -14.6336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2584  -15.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9730  -14.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9730  -13.8091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2584  -13.3969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2584  -12.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9730  -12.1601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7333  -12.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7333  -13.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0717  -16.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0520  -16.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3085  -14.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7918  -14.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5522  -15.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9821  -12.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4874  -11.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4585  -11.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3085  -16.5392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0689  -15.3024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2584  -14.0657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0731  -10.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1829  -11.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3581  -13.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1464  -16.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4306  -16.6981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7149  -16.2849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4306  -17.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9992  -16.6982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7149  -17.9378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9992  -17.5245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7149  -15.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2835  -16.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2835  -17.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7149  -18.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9992  -19.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7149  -14.6320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9991  -14.2188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4306  -14.2187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9991  -13.3923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4305  -13.3923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7148  -12.9791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2834  -14.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2834  -12.9791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7148  -12.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1462  -12.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1462  -12.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4344  -19.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7301  -13.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 25  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5 31  1  6  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4 23  1  6  0  0  0
  4 24  1  1  0  0  0
  3  2  1  0  0  0  0
 11  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 32  1  6  0  0  0
  7  8  1  0  0  0  0
 14  8  1  0  0  0  0
  8 26  1  1  0  0  0
  7  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 15 14  1  0  0  0  0
 13 14  1  0  0  0  0
 14 27  1  6  0  0  0
 18 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 33  1  1  0  0  0
 22 17  1  0  0  0  0
 17 28  1  1  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 20 30  1  1  0  0  0
 20 29  1  6  0  0  0
 21 22  1  0  0  0  0
 34 30  2  0  0  0  0
 35 30  1  0  0  0  0
 36 11  2  0  0  0  0
  3 37  1  1  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 43  1  0  0  0  0
 38 37  1  1  0  0  0
 39 44  1  1  0  0  0
 41 45  1  6  0  0  0
 43 46  1  1  0  0  0
 42 47  1  6  0  0  0
 48 47  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 54  1  0  0  0  0
 49 44  1  1  0  0  0
 50 55  1  6  0  0  0
 52 56  1  1  0  0  0
 54 57  1  6  0  0  0
 53 58  1  1  0  0  0
 59 58  1  0  0  0  0
 60 47  2  0  0  0  0
 61 58  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000171

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1

> <INCHI_KEY>
LPLVUJXQOOQHMX-QWBHMCJMSA-N

> <FORMULA>
C42H62O16

> <MOLECULAR_WEIGHT>
822.942

> <EXACT_MASS>
822.403785916

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.996897894022595

> <JCHEM_AVERAGE_POLARIZABILITY>
86.29598239399198

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
3.1302058209999997

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.5738490011649686

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.961005004154196

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319808463593795

> <JCHEM_POLAR_SURFACE_AREA>
267.03999999999996

> <JCHEM_REFRACTIVITY>
198.8299000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycyrrhizin

> <JCHEM_VEBER_RULE>
0

$$$$