Mrv0541 02241210472D          

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M  END
> <DATABASE_ID>
CHEM023453

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(=CC(O)=C1O)C12OC(C)(C(C1OC1OC(CO)C(O)C(O)C1O)C1=C(O)C=C(O)C=C1O2)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O14/c1-9(28)25(2)18-17-12(30)6-11(29)7-14(17)39-26(40-25,10-4-13(31)19(32)15(5-10)36-3)23(18)38-24-22(35)21(34)20(33)16(8-27)37-24/h4-7,16,18,20-24,27,29-35H,8H2,1-3H3

> <INCHI_KEY>
ADFRCNLBRJARNV-UHFFFAOYSA-N

> <FORMULA>
C26H30O14

> <MOLECULAR_WEIGHT>
566.508

> <EXACT_MASS>
566.163555668

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
54.33570166796825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[9-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-11-methyl-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,10-dioxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-11-yl]ethan-1-one

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.2608015760000002

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.447342357417607

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.826188974515318

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835703822036

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999997

> <JCHEM_REFRACTIVITY>
131.2292

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
castavinol C3

> <JCHEM_VEBER_RULE>
0

> <NAME>
5'-Hydroxycastavinol

> <CAS>
183607-17-2

$$$$