Colubrinic acid
  Mrv2104 06072104192D          

 38 42  0  0  0  0            999 V2000
   11.0737  -16.0129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7942  -14.7719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5063  -14.3596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7900  -15.6006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8988  -16.8167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3657  -15.6006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9556  -13.5433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9389  -14.3721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2268  -14.7844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7494  -16.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0783  -16.9042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7220  -14.6386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9556  -12.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5063  -13.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0737  -14.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2393  -13.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3616  -14.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7427  -13.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4980  -16.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2185  -15.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2258  -13.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9551  -15.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4361  -17.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2685  -12.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7381  -15.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2190  -17.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0778  -14.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827  -17.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5146  -15.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7609  -13.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6470  -12.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3579  -15.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9789  -16.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4137  -15.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8025  -16.3087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2060  -13.8849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3949  -16.3752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0139  -15.2175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 20  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
  7 13  1  6  0  0  0
 14  3  1  0  0  0  0
 15 17  1  0  0  0  0
 16 14  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19  4  1  0  0  0  0
 20 19  1  0  0  0  0
 21 12  1  0  0  0  0
 12 22  1  1  0  0  0
  5 23  1  6  0  0  0
 24 13  2  0  0  0  0
 25 22  2  0  0  0  0
 26 23  2  0  0  0  0
  1 27  1  6  0  0  0
 11 28  1  1  0  0  0
  3 29  1  1  0  0  0
  2 30  1  6  0  0  0
 31 13  1  0  0  0  0
 32 10  1  0  0  0  0
 33 10  1  0  0  0  0
 34 22  1  0  0  0  0
  4 35  1  1  0  0  0
  9 36  1  6  0  0  0
  6 37  1  1  0  0  0
  8 38  1  1  0  0  0
 10 11  1  0  0  0  0
 15  2  1  0  0  0  0
  9  3  1  0  0  0  0
 16  7  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000165

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5([H])[C@@H](CC[C@@]5(CC[C@@]34C)C(O)=O)C(C)=C)[C@@]1(C)[C@H](C=O)[C@@H](O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-27(5)19(23(18)30)8-9-22-28(27,6)12-11-21-26(3,4)24(32)20(16-31)29(21,22)7/h16,18-24,32H,1,8-15H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22-,23+,24+,27+,28+,29-,30-/s2

> <INCHI_KEY>
SLWJVQQNDGLXTK-TUHGTJRKNA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.694

> <EXACT_MASS>
470.339609961

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9952095568898447

> <JCHEM_AVERAGE_POLARIZABILITY>
54.60145933343287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,8R,9R,10R,13R,14R,15S,16R,18R)-15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0^{2,10}.0^{5,9}.0^{14,18}]icosane-5-carboxylic acid

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
5.415206136000002

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.306678883539377

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.682465638975039

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1018548035078797

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
133.18499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,8R,9R,10R,13R,14R,15S,16R,18R)-15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0^{2,10}.0^{5,9}.0^{14,18}]icosane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$