punigluconin.cdx
  Mrv2104 06072104262D          

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M  END
> <DATABASE_ID>
PHUB000745

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O)C1OC(=O)C2=C(O)C(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OCC1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C34H26O24/c35-10-1-7(2-11(36)19(10)40)31(51)56-15-6-55-33(53)9-5-14(39)21(42)22(43)16(9)17-18(24(45)26(47)25(46)23(17)44)34(54)57-28(15)27(48)29(30(49)50)58-32(52)8-3-12(37)20(41)13(38)4-8/h1-5,15,27-29,35-48H,6H2,(H,49,50)

> <INCHI_KEY>
FVFQELUCRYTKBG-UHFFFAOYNA-N

> <FORMULA>
C34H26O24

> <MOLECULAR_WEIGHT>
818.558

> <EXACT_MASS>
818.081401717

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8606071061979714

> <JCHEM_AVERAGE_POLARIZABILITY>
70.02075155653463

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3,4,5,6,17,18,19-heptahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl]-3-hydroxy-2-(3,4,5-trihydroxybenzoyloxy)propanoic acid

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.549085448333333

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
7.204666281393327

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3842560292517834

> <JCHEM_PKA_STRONGEST_BASIC>
-4.274361601210201

> <JCHEM_POLAR_SURFACE_AREA>
425.72

> <JCHEM_REFRACTIVITY>
182.38890000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3,4,5,6,17,18,19-heptahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl]-3-hydroxy-2-(3,4,5-trihydroxybenzoyloxy)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$