pedunculagin.cdx
  Mrv2104 06072104262D          

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M  END
> <DATABASE_ID>
PHUB000739

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12

> <INCHI_IDENTIFIER>
InChI=1/C35H26O21/c1-7-29-31(56-35(51)11-5-15(39)24(43)28(47)20(11)19-9(33(49)54-29)3-13(37)23(42)27(19)46)30-16(53-7)6-52-32(48)8-2-12(36)21(40)25(44)17(8)18-10(34(50)55-30)4-14(38)22(41)26(18)45/h2-5,7,16,29-31,36-47H,6H2,1H3

> <INCHI_KEY>
WZXIBMBWCQROBO-UHFFFAOYNA-N

> <FORMULA>
C35H26O21

> <MOLECULAR_WEIGHT>
782.572

> <EXACT_MASS>
782.096657857

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1463763669925084

> <JCHEM_AVERAGE_POLARIZABILITY>
70.63833389071904

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-20-methyl-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32,34,36-dodecaene-4,17,25,38-tetrone

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.7346343749999997

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.368911738300784

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.856525495685655

> <JCHEM_PKA_STRONGEST_BASIC>
-6.173381883333677

> <JCHEM_POLAR_SURFACE_AREA>
357.18999999999994

> <JCHEM_REFRACTIVITY>
180.52750000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-20-methyl-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32,34,36-dodecaene-4,17,25,38-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$