Mrv2104 06072104272D          

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 9995.7067 9998.3532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.7067 9997.5281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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10001.411610002.4698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.697110002.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.697110001.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.411610000.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10002.835210003.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.835210002.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9999.986110002.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9999.986010000.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB000899

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26+,27+/s2

> <INCHI_KEY>
MGYBYJXAXUBTQF-SRFZAIHGNA-N

> <FORMULA>
C27H30O15

> <MOLECULAR_WEIGHT>
594.522

> <EXACT_MASS>
594.158470266

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.35495242710081243

> <JCHEM_AVERAGE_POLARIZABILITY>
56.434270373966356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(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}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-0.5888699603333336

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.720847103181477

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.296797205563374

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486859942971344

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999994

> <JCHEM_REFRACTIVITY>
137.90879999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(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}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$