Mrv2104 06072104293D          

 27 29  0  0  0  0            999 V2000
    7.1572  -30.8235    7.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1423  -31.6327    7.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8426  -32.0311    7.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5578  -31.6203    7.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5727  -30.8112    7.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8724  -30.4127    7.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2582  -32.0188    7.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2433  -32.8279    8.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9734  -31.6080    7.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6738  -32.0065    8.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3889  -31.5958    8.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2879  -30.4005    7.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3028  -29.5913    7.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8278  -32.8402    7.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4568  -30.4250    7.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0893  -31.9942    8.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8045  -31.5835    8.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8194  -30.7743    8.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1190  -30.3759    8.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4038  -30.7866    7.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5346  -30.3636    8.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4271  -32.0433    7.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7268  -31.6449    7.3710 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7268  -30.8199    7.3710 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5740  -29.9439    6.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9555  -30.8591    8.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2075  -31.8546    7.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
  1  2  2  0  0  0  0
  4  7  1  0  0  0  0
  3  4  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  1 15  1  0  0  0  0
  9 10  2  0  0  0  0
 11 16  2  0  0  0  0
  2  3  1  0  0  0  0
 16 17  1  0  0  0  0
 10 11  1  0  0  0  0
 17 18  2  0  0  0  0
  5  6  2  0  0  0  0
 18 19  1  0  0  0  0
  5 12  1  0  0  0  0
 19 20  2  0  0  0  0
 20 11  1  0  0  0  0
  6  1  1  0  0  0  0
 18 21  1  0  0  0  0
  2 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 15  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 22  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001405

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC2=C(C[C@@H](O)C(C)(C)O2)C(O)=C1C(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C21H22O6/c1-21(2)18(24)10-14-16(27-21)11-17(26-3)19(20(14)25)15(23)9-6-12-4-7-13(22)8-5-12/h4-9,11,18,22,24-25H,10H2,1-3H3/b9-6+/t18-/s2

> <INCHI_KEY>
GUQGMEWOCKDLDE-ABEJBRMLNA-N

> <FORMULA>
C21H22O6

> <MOLECULAR_WEIGHT>
370.401

> <EXACT_MASS>
370.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.3219391637691675

> <JCHEM_AVERAGE_POLARIZABILITY>
39.5705737949713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-[(3R)-3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.7245573916666666

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.043975348256232

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.341817914606983

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3326512486799618

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
102.09430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-[(3R)-3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$