Mrv2104 06072104322D          

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    0.3731   -2.4775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5867   -1.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105   -1.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062   -2.4077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5031   -2.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865   -2.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8834   -2.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969   -3.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9207   -3.0914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164   -2.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753   -1.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135   -3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -3.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651   -2.9268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7570   -3.3762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515   -3.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277   -3.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0649   -2.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0753   -1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888   -0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6691   -1.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9190    0.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9086   -0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949   -1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 15  5  1  0  0  0  0
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 17 18  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 21 29  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001736

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]12CO[C@H](C3=CC4=C(OCO4)C=C3)[C@@]1([H])CO[C@@H]2OC1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m0/s1

> <INCHI_KEY>
OJVGWDJIYBTWDS-AFHBHXEDSA-N

> <FORMULA>
C20H20O7

> <MOLECULAR_WEIGHT>
372.373

> <EXACT_MASS>
372.120902984

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0005274222833148733

> <JCHEM_AVERAGE_POLARIZABILITY>
38.06024355872148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(1R,3aR,4S,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenol

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.653088783333333

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.277612395629701

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8123993276641217

> <JCHEM_POLAR_SURFACE_AREA>
75.61000000000001

> <JCHEM_REFRACTIVITY>
93.2232

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sesamolinol

> <JCHEM_VEBER_RULE>
0

$$$$