Mrv0541 05061309462D          

 34 38  0  0  0  0            999 V2000
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   -4.0093    1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0093   -0.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419   -0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  2  0  0  0  0
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M  END
> <DATABASE_ID>
FDB001905

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C=CC(=C1)C1OC2=C(O)C=CC(C3CC(=O)C4=C(O)C=C(O)C=C4O3)=C2C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C25H22O9/c1-32-20-6-11(2-4-15(20)28)24-14(10-26)22-13(3-5-16(29)25(22)34-24)19-9-18(31)23-17(30)7-12(27)8-21(23)33-19/h2-8,14,19,24,26-30H,9-10H2,1H3

> <INCHI_KEY>
ODFCTVKAFKIYJI-UHFFFAOYSA-N

> <FORMULA>
C25H22O9

> <MOLECULAR_WEIGHT>
466.4368

> <EXACT_MASS>
466.126382302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
46.087307231418606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.0101798276666667

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.553361863822639

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.91241326668599

> <JCHEM_PKA_STRONGEST_BASIC>
-2.724505290567195

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
120.09099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001905

> <GENERIC_NAME>
Neosilyhermin A

$$$$