Mrv2104 06072104342D          

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 54 64  2  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
PHUB001909

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1OC(OCC2OC(OC3=CC4=C(OC5OC(O)C(O)C(O)C5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C41H44O23/c1-14-36(63-26(46)7-4-15-2-5-17(42)6-3-15)31(51)35(55)39(58-14)57-13-25-28(48)29(49)33(53)40(62-25)61-24-12-19-22(59-37(24)16-8-20(44)27(47)21(45)9-16)10-18(43)11-23(19)60-41-34(54)30(50)32(52)38(56)64-41/h2-12,14,25,28-36,38-41,48-56H,13H2,1H3,(H4-,42,43,44,45,46,47)/p+1

> <INCHI_KEY>
KDJOUYPDRNJKNA-UHFFFAOYNA-O

> <FORMULA>
C41H45O23

> <MOLECULAR_WEIGHT>
905.787

> <EXACT_MASS>
905.234614129

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.043567640721691614

> <JCHEM_AVERAGE_POLARIZABILITY>
85.89684431366962

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(6-{[(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
0.0888999999999982

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.576604152126527

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.611860091575505

> <JCHEM_PKA_STRONGEST_BASIC>
-3.954307129836016

> <JCHEM_POLAR_SURFACE_AREA>
378.0400000000001

> <JCHEM_REFRACTIVITY>
217.8684

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(6-{[(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$