Protopanaxatriol
  Mrv2104 03142315522D          

 34 37  0  0  1  0            999 V2000
    3.4927    1.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682   -3.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422   -2.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0281    0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927   -1.3685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2070   -0.9560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7782   -0.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275   -1.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2070   -0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208   -2.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058   -2.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    0.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    0.2814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9877   -1.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649   -2.6631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2490   -2.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691   -0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627   -0.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0229   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893   -1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738   -2.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2441    0.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807   -1.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394   -3.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642   -3.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5003    1.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3076    1.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5638    2.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3711    2.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6274    3.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9221    2.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    1.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
 16  2  1  6  0  0  0
 23  3  1  1  0  0  0
 24  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  1  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  6  0  0  0
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  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  1  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 16  1  0  0  0  0
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 13 24  1  0  0  0  0
 15 18  1  0  0  0  0
 17 23  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 19 25  1  0  0  0  0
 23 25  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000956

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)=CCCC(C)(O)C1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O)C[C@@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19?,20-,21+,22?,23+,24?,25?,27-,28-,29-,30-/m1/s1

> <INCHI_KEY>
SHCBCKBYTHZQGZ-SUQVNWBZSA-N

> <FORMULA>
C30H52O4

> <MOLECULAR_WEIGHT>
476.742

> <EXACT_MASS>
476.386560154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.75783689139806e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
57.43343976177238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aR,3bR,5S,7S,9aR,11R)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-5,7,11-triol

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.223173007999998

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.641533261412235

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.207891487177147

> <JCHEM_PKA_STRONGEST_BASIC>
-2.838900955638488

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
138.8284

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aR,3bR,5S,7S,9aR,11R)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1H-cyclopenta[a]phenanthrene-5,7,11-triol

> <JCHEM_VEBER_RULE>
0

$$$$