Mrv2104 03082313582D          

 31 33  0  0  0  0            999 V2000
   27.4779  -20.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4779  -21.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6912  -20.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0576  -20.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0989  -22.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7740  -21.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4428  -19.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9460  -20.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7677  -19.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8857  -20.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8920  -22.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9270  -22.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5256  -22.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9460  -21.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0225  -19.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6976  -19.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2422  -20.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3825  -20.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1053  -23.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3825  -21.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6976  -22.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1594  -21.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6499  -18.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8983  -23.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1691  -21.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4906  -23.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1116  -24.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8233  -18.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0066  -19.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0979  -20.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0955  -21.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
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  7 15  2  0  0  0  0
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 13 21  1  0  0  0  0
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 15 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
  9 15  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 23 28  1  0  0  0  0
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 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002680

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC2=C(C(OC)=C1OC)C1=C(OC)C(OC)=C(OC)C=C1CC(C)(O)C(C)C2

> <INCHI_IDENTIFIER>
InChI=1/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3

> <INCHI_KEY>
YEFOAORQXAOVJQ-UHFFFAOYNA-N

> <FORMULA>
C24H32O7

> <MOLECULAR_WEIGHT>
432.513

> <EXACT_MASS>
432.21480337

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0012217361942147462

> <JCHEM_AVERAGE_POLARIZABILITY>
46.64304624161557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2,4,6,13,15-hexaen-9-ol

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.385528757666667

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.639729749653101

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9563822075017328

> <JCHEM_POLAR_SURFACE_AREA>
75.61000000000001

> <JCHEM_REFRACTIVITY>
118.23489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2,4,6,13,15-hexaen-9-ol

> <JCHEM_VEBER_RULE>
0

$$$$