Untitled Document-1
  Mrv0541 02231220302D          

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M  END
> <DATABASE_ID>
BMDB0005799

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC3=C(C=C2)C(=O)C=C(O3)C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)19(9-28)40-27(25)38-12-3-4-13-15(30)8-17(39-18(13)7-12)11-2-5-14(29)16(31)6-11/h2-8,10,19-29,31-36H,9H2,1H3/t10-,19+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1

> <INCHI_KEY>
YYKZZPUWJLNPMU-POFBTZLFSA-N

> <FORMULA>
C27H30O14

> <MOLECULAR_WEIGHT>
578.5187

> <EXACT_MASS>
578.163555668

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
56.90018545575997

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
-0.9353046386666659

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.827855180885747

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.70343288099752

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810925693033656

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999997

> <JCHEM_REFRACTIVITY>
135.92790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005799

> <GENERIC_NAME>
Scolymoside

> <SYNONYMS>
Lonicerin; Luteolin 7-neohesperidoside; Luteolin 7-O-neohesperidoside; Luteolin-7-O-rhamnoside; Luteolin-7-rutinoside; Luteoline-7-rhamnoglucoside; Scolymoside; Veronicastroside

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