Mrv0541 05061305202D          

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M  END
> <DATABASE_ID>
CHEM024557

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(C(O)C(O)C1O)C1(O)C(O)=C(C(O)C2OCC(O)C(O)C2O)C(=O)C(C(=O)\C=C/C2=CC=C(O)C=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O16/c28-7-13-17(33)20(36)22(38)26(43-13)27(41)24(39)14(11(30)6-3-9-1-4-10(29)5-2-9)18(34)15(25(27)40)19(35)23-21(37)16(32)12(31)8-42-23/h1-6,12-13,16-17,19-23,26,28-29,31-33,35-41H,7-8H2/b6-3-

> <INCHI_KEY>
NNXHCBKOBDDJFM-UTCJRWHESA-N

> <FORMULA>
C27H32O16

> <MOLECULAR_WEIGHT>
612.5334

> <EXACT_MASS>
612.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
57.95183130728109

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-2-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-6-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one

> <ALOGPS_LOGP>
-1.47

> <JCHEM_LOGP>
-4.591517138333332

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.369119505611903

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.211635457017036

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6442797125488546

> <JCHEM_POLAR_SURFACE_AREA>
295.36

> <JCHEM_REFRACTIVITY>
142.5211

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-2-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-6-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Safflomin A

> <CAS>
78281-02-4

$$$$