Mrv0541 02241212142D          

 30 33  0  0  0  0            999 V2000
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   -3.8082    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2372   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM023904

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCC1=CC2=C(OCC3(O)C2OC2=C(CC=C(C)C)C(O)=CC=C32)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O5/c1-14(2)5-7-16-11-18-22(12-21(16)27)29-13-25(28)19-9-10-20(26)17(8-6-15(3)4)23(19)30-24(18)25/h5-6,9-12,24,26-28H,7-8,13H2,1-4H3

> <INCHI_KEY>
ZAAKSBRPXNODLV-UHFFFAOYSA-N

> <FORMULA>
C25H28O5

> <MOLECULAR_WEIGHT>
408.4868

> <EXACT_MASS>
408.193674006

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.325496104961424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11,13,15-hexaene-5,10,14-triol

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
5.1652829570000005

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.50783472150392

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.906110510941799

> <JCHEM_PKA_STRONGEST_BASIC>
-4.098954821549101

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
118.15229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11,13,15-hexaene-5,10,14-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Prenyl-6alpha-hydroxyphaseollidin

> <CAS>
104363-19-1

$$$$