Mrv0541 05061306132D          

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    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM026740

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C2=C(C(CC=C(C)C)=C1)C(=O)C1=C(O2)C(CC=C(C)C)=C(OC)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O6/c1-13(2)7-9-15-11-19(30-6)22(27)25-20(15)23(28)21-17(26)12-18(29-5)16(24(21)31-25)10-8-14(3)4/h7-8,11-12,26-27H,9-10H2,1-6H3

> <INCHI_KEY>
ZAAAUPCCIDWPPI-UHFFFAOYSA-N

> <FORMULA>
C25H28O6

> <MOLECULAR_WEIGHT>
424.4862

> <EXACT_MASS>
424.188588628

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.11317558927658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,5-dihydroxy-3,6-dimethoxy-4,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
6.144301044333334

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.546879973832738

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.416784252755766

> <JCHEM_PKA_STRONGEST_BASIC>
-4.23275328074173

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
122.19009999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5-dihydroxy-3,6-dimethoxy-4,8-bis(3-methylbut-2-en-1-yl)xanthen-9-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dulxanthone C

> <CAS>
4178-45-4

$$$$