Mrv0541 02241221452D          

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    3.1437    3.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6582    5.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8844    4.6068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM023737

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(CC2COC(=O)C2CC2=CC=C(O)C(OC)=C2)=CC2=C1OC(C2CO)C1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H32O9/c1-35-25-11-16(4-6-23(25)32)9-20-19(15-38-30(20)34)8-17-10-21-22(14-31)28(39-29(21)27(12-17)37-3)18-5-7-24(33)26(13-18)36-2/h4-7,10-13,19-20,22,28,31-33H,8-9,14-15H2,1-3H3

> <INCHI_KEY>
PYLYQTVVQXPBIJ-UHFFFAOYSA-N

> <FORMULA>
C30H32O9

> <MOLECULAR_WEIGHT>
536.5697

> <EXACT_MASS>
536.204632622

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
56.39687426425935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.77041961

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.229150900939528

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.626365079534489

> <JCHEM_PKA_STRONGEST_BASIC>
-2.71366921736099

> <JCHEM_POLAR_SURFACE_AREA>
123.91000000000003

> <JCHEM_REFRACTIVITY>
142.45469999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Lappaol A

> <CAS>
62333-08-8

$$$$