Mrv2104 06072104182D          

 37 41  0  0  1  0            999 V2000
   11.7513   -0.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6537    0.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4369   -2.8146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658   -2.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3773   -0.2412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6608    0.1677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9122   -0.2542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9099   -1.1135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3571    0.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3949   -1.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9149    1.5328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1437    0.0640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5338    0.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6562   -1.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1453    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0919    1.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1404   -1.5708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3830    0.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6322    0.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3655   -0.2321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3630   -1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1477   -2.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1981    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365   -0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248    0.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077   -0.2133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2140   -1.4554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5022   -1.0382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0876    0.4948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9157   -1.7735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1063    2.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9311   -1.0477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6428   -1.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850   -1.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    0.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -0.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2086   -2.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
 20  2  1  1  0  0  0
  3 22  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 29  1  1  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  6  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 30  1  1  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 31  1  6  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  6  0  0  0
 18 23  2  0  0  0  0
 20 21  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 24 32  1  0  0  0  0
 32 27  1  0  0  0  0
 32 33  1  6  0  0  0
 28 34  1  6  0  0  0
 26 35  1  1  0  0  0
 35 36  1  0  0  0  0
  2 24  1  1  0  0  0
 27 37  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB000004

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]12C[C@@]3(CC[C@]4([H])[C@@H](C[C@H](C[C@@]4(C)[C@]3([H])CC1)OC1O[C@H](CO)[C@@H](O)[C@H](C)[C@H]1O)C(O)=O)[C@@H](O)C2=C

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O8/c1-12-14-4-5-19-25(3)10-15(33-24-21(29)13(2)20(28)18(11-27)34-24)8-16(23(31)32)17(25)6-7-26(19,9-14)22(12)30/h13-22,24,27-30H,1,4-11H2,2-3H3,(H,31,32)/t13-,14+,15+,16+,17+,18+,19-,20-,21+,22-,24?,25+,26+/m0/s1

> <INCHI_KEY>
YEAZCNLETNYACR-DRBRKHBCSA-N

> <FORMULA>
C26H40O8

> <MOLECULAR_WEIGHT>
480.598

> <EXACT_MASS>
480.272318248

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9978586311862214

> <JCHEM_AVERAGE_POLARIZABILITY>
52.247385024166704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4R,5R,7R,9R,10S,13R,15S)-7-{[(3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy}-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
1.1889769230000007

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.013493668747683

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.331855044029375

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7378413365816456

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
121.62619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,5R,7R,9R,10S,13R,15S)-7-{[(3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy}-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$