Alphitolic acid (3-O-trans-p-coumaroyl-)
  Mrv2104 06072104192D          

 45 50  0  0  0  0            999 V2000
    1.0765   -1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051   -1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051   -0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765   -0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519   -0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668   -0.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8085    3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5541    2.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    2.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916    0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051    0.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350    0.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1054    1.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263    1.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618    1.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486    0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021    0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0702    0.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350   -0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677   -2.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923   -2.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519   -1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668   -1.9275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880   -1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4886   -0.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818   -2.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818   -3.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104   -2.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254   -1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6403   -0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3553   -1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3553   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6403   -2.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0702   -0.6901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 45  1  0  0  0  0
 43 44  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000157

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)CC(O)C(OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(C)C5CCC34C)C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C39H54O6/c1-23(2)26-16-19-39(34(43)44)21-20-37(6)27(32(26)39)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-12,15,26-30,32-33,40-41H,1,13-14,16-22H2,2-7H3,(H,43,44)/b15-10+

> <INCHI_KEY>
AQHKWALTXQHZKK-XNTDXEJSNA-N

> <FORMULA>
C39H54O6

> <MOLECULAR_WEIGHT>
618.855

> <EXACT_MASS>
618.392039459

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9984079256454684

> <JCHEM_AVERAGE_POLARIZABILITY>
71.52370906239318

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-hydroxy-9-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

> <ALOGPS_LOGP>
6.29

> <JCHEM_LOGP>
8.295160869333332

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.398599537922884

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.748302728362151

> <JCHEM_PKA_STRONGEST_BASIC>
-3.174815300471448

> <JCHEM_POLAR_SURFACE_AREA>
104.05999999999999

> <JCHEM_REFRACTIVITY>
175.5356

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxy-9-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$