Mrv2104 03102315142D          

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M  CHG  1   1   1
M  END
> <DATABASE_ID>
PHUB002698

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(OC)=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1/C28H32O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-15(31)6-12(29)7-16(13)41-26(18)11-3-4-14(30)17(5-11)38-2/h3-8,10,19-25,27-28,32-37H,9H2,1-2H3,(H2-,29,30,31)/p+1/t10-,19+,20-,21+,22+,23-,24+,25+,27+,28+/s2

> <INCHI_KEY>
ONQVTPMFYSRRLL-LUDZHGAYNA-O

> <FORMULA>
C28H33O15

> <MOLECULAR_WEIGHT>
609.556

> <EXACT_MASS>
609.181396783

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.161338759287184

> <JCHEM_AVERAGE_POLARIZABILITY>
59.17552315955972

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
-0.6123999999999983

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.538787108639916

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.39552464605778

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486860595724386

> <JCHEM_POLAR_SURFACE_AREA>
241.35999999999996

> <JCHEM_REFRACTIVITY>
151.60940000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$