Paradisin A
  Mrv2104 06072104202D          

 53 58  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
PHUB000254

> <DATABASE_NAME>
phytohub

> <SMILES>
C\C(CCC(O)C(C)(C)OC(CC\C(C)=C\COC1=C2C=COC2=CC2=C1C=CC(=O)O2)C(C)(C)O)=C\COC1=C2C=COC2=CC2=C1C=CC(=O)O2

> <INCHI_IDENTIFIER>
InChI=1/C42H46O11/c1-25(15-19-49-39-27-9-13-37(44)51-33(27)23-31-29(39)17-21-47-31)7-11-35(43)42(5,6)53-36(41(3,4)46)12-8-26(2)16-20-50-40-28-10-14-38(45)52-34(28)24-32-30(40)18-22-48-32/h9-10,13-18,21-24,35-36,43,46H,7-8,11-12,19-20H2,1-6H3/b25-15-,26-16+

> <INCHI_KEY>
AGWWNHLHAZTYCS-WFOJNGAINA-N

> <FORMULA>
C42H46O11

> <MOLECULAR_WEIGHT>
726.819

> <EXACT_MASS>
726.304012301

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9401288661259523e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
75.83141918629953

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(2E)-7-hydroxy-6-{[(6Z)-3-hydroxy-2,6-dimethyl-8-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oct-6-en-2-yl]oxy}-3,7-dimethyloct-2-en-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
6.58

> <JCHEM_LOGP>
6.492370181

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.493480157953277

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.831956680166563

> <JCHEM_PKA_STRONGEST_BASIC>
-2.522748409479677

> <JCHEM_POLAR_SURFACE_AREA>
147.03

> <JCHEM_REFRACTIVITY>
200.73250000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(2E)-7-hydroxy-6-{[(6Z)-3-hydroxy-2,6-dimethyl-8-({7-oxofuro[3,2-g]chromen-4-yl}oxy)oct-6-en-2-yl]oxy}-3,7-dimethyloct-2-en-1-yl]oxy}furo[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$