Ursolic acid (trans-3-O-hydroxycinnamoyl-)
  Mrv2104 06072104202D          
  Mrv0541 01231311332D          
 44 49  0  0  1  0            999 V2000
    7.0979   -1.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4611    0.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7562   -0.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3883   -0.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -3.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8328   -0.6767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1183   -0.2642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3676   -0.6824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5472   -0.2642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3610   -1.5417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8461   -1.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5472    0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1051   -1.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5892   -1.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2848    1.0019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1183    0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2848   -0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6029   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0322    0.5779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3631   -1.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0322   -0.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140   -1.5477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8328    0.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3739    0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8210   -0.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8295   -1.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2641    1.8968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8109    1.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0322    2.3562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1795   -2.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0045   -2.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8109    1.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7499    0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5418    2.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0227    3.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3851   -1.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6690   -1.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562   -1.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -1.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273   -1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2369   -2.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112   -1.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -3.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080   -2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 36  1  0  0  0  0
  2 33  1  0  0  0  0
  3 33  2  0  0  0  0
  4 36  2  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  1  0  0  0
  7  8  1  0  0  0  0
  7 16  1  1  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  1  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 26  1  6  0  0  0
 10 13  1  1  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 15 12  1  6  0  0  0
 12 23  2  0  0  0  0
 14 22  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 19 28  1  0  0  0  0
 19 33  1  1  0  0  0
 22 25  1  0  0  0  0
 27 29  1  0  0  0  0
 27 34  1  1  0  0  0
 28 32  1  0  0  0  0
 29 32  1  0  0  0  0
 29 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  2  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000193

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H54O5/c1-24-16-21-39(34(42)43)23-22-37(6)28(33(39)25(24)2)13-14-30-36(5)19-18-31(35(3,4)29(36)17-20-38(30,37)7)44-32(41)15-10-26-8-11-27(40)12-9-26/h8-13,15,24-25,29-31,33,40H,14,16-23H2,1-7H3,(H,42,43)/b15-10+/t24-,25+,29+,30-,31+,33+,36+,37-,38-,39+/m1/s1

> <INCHI_KEY>
ZOXDAGKKDOEJBW-YVZDRRNJSA-N

> <FORMULA>
C39H54O5

> <MOLECULAR_WEIGHT>
602.856

> <EXACT_MASS>
602.397124839

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9984607782191359

> <JCHEM_AVERAGE_POLARIZABILITY>
71.67410581029945

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
7.92

> <JCHEM_LOGP>
9.312130806

> <ALOGPS_LOGS>
-6.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.398623989120315

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744115799385438

> <JCHEM_PKA_STRONGEST_BASIC>
-5.954731874958879

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
175.24659999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$