Mrv1533007131514022D          

 31 34  0  0  1  0            999 V2000
    1.0525   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563   -0.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6833    2.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458    4.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589    4.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257    0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163    1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473    0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295    2.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419   -0.0257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4087    1.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302    1.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393    2.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320    1.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180    1.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140    2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230    3.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226    2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6104    2.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    2.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    0.1914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2421   -0.6804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666    3.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    4.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042    3.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437    3.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397    2.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    3.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029   -0.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 17  2  0  0  0  0
 22 20  1  0  0  0  0
 23  2  1  6  0  0  0
 23 10  1  0  0  0  0
 23 12  1  0  0  0  0
 23 24  1  1  0  0  0
 25  3  1  0  0  0  0
 25 15  1  0  0  0  0
 26  4  1  0  0  0  0
 26 19  1  0  0  0  0
 27  5  1  0  0  0  0
 27 21  1  0  0  0  0
 28  6  1  0  0  0  0
 28 22  1  0  0  0  0
 29 11  1  0  0  0  0
 29 16  1  0  0  0  0
 30 11  1  0  0  0  0
 30 20  1  0  0  0  0
 12 31  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM020167

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(C)CC2=CC3=C(OCO3)C(OC)=C2C2=C(OC)C(OC)=C(OC)C=C2C[C@@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23-/m1/s1

> <INCHI_KEY>
ZWRRJEICIPUPHZ-SFDCACGMSA-N

> <FORMULA>
C23H28O7

> <MOLECULAR_WEIGHT>
416.47

> <EXACT_MASS>
416.183503242

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
44.19442690051507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9R,10R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.3241047566666664

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.63955577923825

> <JCHEM_PKA_STRONGEST_BASIC>
-2.956458302161189

> <JCHEM_POLAR_SURFACE_AREA>
75.61000000000001

> <JCHEM_REFRACTIVITY>
111.07539999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gomisin A

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gomisin A

> <CAS>
58546-54-6

> <SYNONYMS>
Schisandrol B

$$$$