Ginsenoside Rg2
  Mrv2104 06072104282D          

 55 60  0  0  1  0            999 V2000
    2.6470   -1.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714    3.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634   -0.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9069    3.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0759   -1.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533   -2.7691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854   -3.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5112   -2.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726   -4.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016   -0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275   -3.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339   -5.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -6.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    1.4128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3714    1.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6570    1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062    0.9947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0859    2.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8995    0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846    0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    2.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6570    2.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714    2.6504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6438   -0.2943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8664    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278   -0.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415    1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3479    1.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    0.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    1.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526    0.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227    3.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5430   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3791    4.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386    3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630   -1.5289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1864    4.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662   -2.3539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0823   -2.7637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7920   -1.5234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4426    5.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -2.3484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5048   -1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    5.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -3.5940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9436   -4.0095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5061    5.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8008    4.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468   -4.8344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3757   -4.8288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6629   -5.2441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3134    6.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917   -5.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  1  0  0  0
 38  1  1  6  0  0  0
 23  2  1  6  0  0  0
  3 31  1  0  0  0  0
 33  4  1  1  0  0  0
  5 38  1  0  0  0  0
  5 42  1  0  0  0  0
 40  6  1  1  0  0  0
 47  6  1  6  0  0  0
 41  7  1  6  0  0  0
 44  8  1  1  0  0  0
  9 47  1  0  0  0  0
  9 52  1  0  0  0  0
 10 45  1  0  0  0  0
 48 11  1  1  0  0  0
 51 12  1  1  0  0  0
 53 13  1  6  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 14 29  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 17 30  1  1  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 26  1  0  0  0  0
 20 24  1  0  0  0  0
 21 28  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 25 28  1  0  0  0  0
 26 31  1  0  0  0  0
 26 34  1  0  0  0  0
 26 35  1  0  0  0  0
 27 32  1  0  0  0  0
 31 32  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 36 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 43  1  0  0  0  0
 40 41  1  0  0  0  0
 41 44  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  6  0  0  0
 43 46  2  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  0  0  0  0
 47 48  1  0  0  0  0
 48 51  1  0  0  0  0
 49 54  1  0  0  0  0
 51 53  1  0  0  0  0
 52 53  1  0  0  0  0
 52 55  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB000954

> <DATABASE_NAME>
phytohub

> <SMILES>
CC\C(C)=C\CCC(C)(O)C1CC[C@@]2(C)C1[C@@H](O)CC1C2C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C2C(C)(C)C(O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C42H72O13/c1-9-20(2)11-10-14-42(8,51)22-12-15-40(6)24-18-26(36-39(4,5)28(45)13-16-41(36,7)23(24)17-25(44)29(22)40)53-38-35(33(49)31(47)27(19-43)54-38)55-37-34(50)32(48)30(46)21(3)52-37/h11,21-38,43-51H,9-10,12-19H2,1-8H3/b20-11+/t21-,22?,23?,24?,25-,26+,27+,28?,29?,30-,31+,32+,33-,34+,35+,36?,37-,38+,40+,41+,42-/m0/s1

> <INCHI_KEY>
QOVKKEKBURQILF-HOJASPKOSA-N

> <FORMULA>
C42H72O13

> <MOLECULAR_WEIGHT>
785.025

> <EXACT_MASS>
784.497292378

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2991716803327216e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
86.2261892669697

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(3aR,5R,9aR,11S)-7,11-dihydroxy-1-[(5E)-2-hydroxy-6-methyloct-5-en-2-yl]-3a,6,6,9a-tetramethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.872933228333331

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.713834047914245

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.098254574189765

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9010946832290703

> <JCHEM_POLAR_SURFACE_AREA>
218.98999999999995

> <JCHEM_REFRACTIVITY>
202.23719999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(3aR,5R,9aR,11S)-7,11-dihydroxy-1-[(5E)-2-hydroxy-6-methyloct-5-en-2-yl]-3a,6,6,9a-tetramethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$