Mrv1652304282202242D          

 56 61  0  0  1  0            999 V2000
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    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0053877

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2[C@H](O[C@H]3[C@H](OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H38O19/c1-50-21-10-15(2-8-19(21)42)3-9-25(44)54-34-30(48)27(45)23(13-38)52-36(34)56-35-31(49)28(46)24(14-39)53-37(35)55-33-29(47)26-20(43)11-18(41)12-22(26)51-32(33)16-4-6-17(40)7-5-16/h2-12,23-24,27-28,30-31,34-43,45-46,48-49H,13-14H2,1H3/b9-3+/t23-,24-,27-,28-,30+,31+,34-,35-,36+,37+/m1/s1

> <INCHI_KEY>
KFGIIYUDNPHGBJ-UGQSKFNOSA-N

> <FORMULA>
C37H38O19

> <MOLECULAR_WEIGHT>
786.692

> <EXACT_MASS>
786.200729004

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
76.55403007904565

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
0.9605485106666675

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.865508332567855

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372208783984179

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486922516606715

> <JCHEM_POLAR_SURFACE_AREA>
301.05

> <JCHEM_REFRACTIVITY>
187.71969999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0053877

> <GENERIC_NAME>
Petunoside

$$$$