Rhapontigenin
  Mrv2104 06072104212D          

 21 22  0  0  0  0            999 V2000
    8.7850  -11.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0225   -8.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6100   -7.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7850   -9.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3726   -9.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093   -6.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8468   -6.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0225   -9.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8462   -5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6100   -9.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0219   -6.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0219   -5.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2593   -6.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6100  -10.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7850  -10.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6087   -4.8153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0843   -6.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0225  -11.2450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3726  -11.2450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8475   -8.3868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7850   -7.6735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3 21  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000327

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]\C(=C(\[H])C1=CC(O)=CC(O)=C1)C1=CC(O)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O4/c1-19-15-5-4-10(8-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+

> <INCHI_KEY>
PHMHDRYYFAYWEG-NSCUHMNNSA-N

> <FORMULA>
C15H14O4

> <MOLECULAR_WEIGHT>
258.273

> <EXACT_MASS>
258.089208931

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03348703216813383

> <JCHEM_AVERAGE_POLARIZABILITY>
27.519496068488582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]benzene-1,3-diol

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
3.244719620666666

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.355524837796587

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.575874343536256

> <JCHEM_PKA_STRONGEST_BASIC>
-4.888843867498496

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
73.91870000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rhapontigenin

> <JCHEM_VEBER_RULE>
0

$$$$