Mrv1652309272007272D          

 30 32  0  0  0  0            999 V2000
 2500.6188 2501.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.1899 2501.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.7609 2501.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.0464 2502.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.3320 2501.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.6175 2502.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.3320 2501.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.7609 2503.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7622 2499.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0477 2499.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0477 2498.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.3332 2498.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7622 2498.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.1912 2500.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.4767 2501.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7622 2502.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0477 2501.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0477 2501.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7622 2500.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.4767 2501.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.1899 2503.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.4753 2503.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.4753 2502.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.1899 2501.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6188 2503.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9043 2503.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9043 2502.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6188 2501.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.3332 2502.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.3332 2503.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
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 22  8  1  0  0  0  0
 20 14  1  0  0  0  0
 19  9  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
  1 28  2  0  0  0  0
 26 21  2  0  0  0  0
 24 27  2  0  0  0  0
 29 17  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB093572

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)=CCC1=C(O)C=CC(=C1)C1=COC2=CC(O)=C(CC=C(C)C)C(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O5/c1-14(2)5-7-17-11-16(8-10-20(17)26)19-13-30-22-12-21(27)18(9-6-15(3)4)24(28)23(22)25(19)29/h5-6,8,10-13,26-28H,7,9H2,1-4H3

> <INCHI_KEY>
HTAZIHDXIUPDQP-UHFFFAOYSA-N

> <FORMULA>
C25H26O5

> <MOLECULAR_WEIGHT>
406.478

> <EXACT_MASS>
406.178023937

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
44.48985958755675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
5.03

> <JCHEM_LOGP>
6.534006388333335

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.905816393605223

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3606001209661205

> <JCHEM_PKA_STRONGEST_BASIC>
-5.3459661712476985

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
120.16849999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lupalbigenin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB093572

> <GENERIC_NAME>
Lupalbigenin

$$$$