Ginsenoside Rg1
  Mrv2104 06072104192D          

 56 61  0  0  1  0            999 V2000
    5.1025   -2.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269    1.8636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8347    2.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -1.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5314   -2.7257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8982    3.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088   -4.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410   -5.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9367    1.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9668   -4.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5512    1.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0638    3.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6765   -3.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4109    4.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269   -0.6115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414   -0.1990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1125   -0.1990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3617   -0.6171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5414    0.6260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3550   -1.4765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8402   -1.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125    0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220    0.8774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269    1.0385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3220   -0.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.9062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5833   -1.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035    0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3573   -1.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8236   -0.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681    0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -1.4825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5784    1.6617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8150   -0.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736   -2.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985   -2.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3625    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7942    1.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8185   -3.1409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5327    0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6420    2.6160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8217   -3.9659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5378   -4.3757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1929    2.0019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2475   -3.1354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3169    0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507   -3.9604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0002    2.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7055    3.5703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2565    2.9562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9604   -2.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4870   -0.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9618    4.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2712   -0.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8730   -1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 26  1  1  6  0  0  0
 40  1  1  6  0  0  0
 24  2  1  1  0  0  0
 34  3  1  1  0  0  0
 42  3  1  6  0  0  0
 33  4  1  1  0  0  0
  5 40  1  0  0  0  0
  5 46  1  0  0  0  0
  6 42  1  0  0  0  0
  6 50  1  0  0  0  0
 43  7  1  1  0  0  0
 44  8  1  6  0  0  0
 45  9  1  1  0  0  0
 48 10  1  1  0  0  0
 49 11  1  6  0  0  0
 51 12  1  1  0  0  0
 13 52  1  0  0  0  0
 14 54  1  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  0  0  0  0
 15 21  1  0  0  0  0
 15 30  1  1  0  0  0
 16 19  1  0  0  0  0
 16 25  1  0  0  0  0
 16 31  1  6  0  0  0
 18 17  1  0  0  0  0
 17 22  1  1  0  0  0
 20 18  1  1  0  0  0
 18 29  1  0  0  0  0
 18 32  1  1  0  0  0
 19 23  1  6  0  0  0
 19 24  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 26 21  1  0  0  0  0
 24 22  1  0  0  0  0
 23 28  1  0  0  0  0
 23 34  1  1  0  0  0
 25 28  1  0  0  0  0
 27 33  1  0  0  0  0
 27 36  1  0  0  0  0
 27 37  1  0  0  0  0
 29 35  1  0  0  0  0
 33 35  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  6  0  0  0
 38 41  1  0  0  0  0
 40 43  1  0  0  0  0
 41 47  1  0  0  0  0
 42 45  1  0  0  0  0
 43 44  1  0  0  0  0
 44 48  1  0  0  0  0
 45 49  1  0  0  0  0
 46 48  1  0  0  0  0
 46 52  1  6  0  0  0
 47 53  2  0  0  0  0
 49 51  1  0  0  0  0
 50 51  1  0  0  0  0
 50 54  1  6  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000169

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,39+,40+,41+,42-/m0/s1

> <INCHI_KEY>
YURJSTAIMNSZAE-HHNZYBFYSA-N

> <FORMULA>
C42H72O14

> <MOLECULAR_WEIGHT>
801.024

> <EXACT_MASS>
800.492206998

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8967151095103185e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
87.89778575232715

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5S,5aR,7S,9aR,9bR,11R,11aR)-7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-1-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-hexadecahydro-1H-cyclopenta[a]phenanthren-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
0.681501716666665

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.430468642830512

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.909332023511933

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835428030016

> <JCHEM_POLAR_SURFACE_AREA>
239.21999999999997

> <JCHEM_REFRACTIVITY>
203.65499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5S,5aR,7S,9aR,9bR,11R,11aR)-7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-1-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$