ITCMDBv1
IngredientID 31326

Quercetin-3-o-[(6-o-sinapoyl)-beta-d-glucopyra-nosyl-(1→2)-beta-d-galactopyranoside]

C38H40O21

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31326
Core Entity Id
38005
Source Entity Count
1
Preferred Name
Quercetin-3-o-[(6-o-sinapoyl)-beta-d-glucopyra-nosyl-(1→2)-beta-d-galactopyranoside]
Name En
Pubchem Id
44259127
Smiles Canonical
COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)O)CO)O)O)O)O)O
Molecular Formula
C38H40O21
Molecular Weight
832.7170
Inchikey
OGKLOEXHEREECD-MNJFSTTPSA-N
Inchi
InChI=1S/C38H40O21/c1-52-21-7-14(8-22(53-2)27(21)45)3-6-25(44)54-13-24-29(47)31(49)33(51)37(57-24)59-36-32(50)28(46)23(12-39)56-38(36)58-35-30(48)26-19(43)10-16(40)11-20(26)55-34(35)15-4-5-17(41)18(42)9-15/h3-11,23-24,28-29,31-33,36-43,45-47,49-51H,12-13H2,1-2H3/b6-3+/t23?,24?,28-,29+,31?,32?,33+,36?,37-,38-/m0/s1
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OCC2[C@H](C([C@H]([C@@H](O2)OC3[C@@H](OC([C@@H](C3O)O)CO)OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-0.7276
Num H Donors
11
Num H Acceptors
21
Num Rotatable Bonds
12
Drug Likeness
0.0480
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Quercetin-3-o-[(6-o-sinapoyl)-beta-d-glucopyra-nosyl-(1→2)-beta-d-galactopyranoside]
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quercetin-3-o-[(6-o-sinapoyl)-beta-d-glucopyra-nosyl-(1→2)-beta-d-galactopyranoside]
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEBI:197038
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:197038
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12112077
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12112077
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 3-(6'''-sinapylglucosyl)(1->2)-galactoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 3-(6'''-sinapylglucosyl)(1->2)-galactoside
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3S,5R,6S)-6-[(2S,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3S,5R,6S)-6-[(2S,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

CHEBI:197038LMPK12112077Quercetin 3-(6'''-sinapylglucosyl)(1->2)-galactoside[(3S,5R,6S)-6-[(2S,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN041573
Tcmid
18380
Pub Chem
44259127

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C38H40O21/c1-52-21-7-14(8-22(53-2)27(21)45)3-6-25(44)54-13-24-29(47)31(49)33(51)37(57-24)59-36-32(50)28(46)23(12-39)56-38(36)58-35-30(48)26-19(43)10-16(40)11-20(26)55-34(35)15-4-5-17(41)18(42)9-15/h3-11,23-24,28-29,31-33,36-43,45-47,49-51H,12-13H2,1-2H3/b6-3+/t23?,24?,28-,29+,31?,32?,33+,36?,37-,38-/m0/s1
Mol Wt
832.7170000000004
Mol Log P
-0.7276000000000002
In Ch Ikey
OGKLOEXHEREECD-MNJFSTTPSA-N
Num Hdonors
11
Drug Likeness
0.048
Num Hacceptors
21
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OCC2[C@H](C([C@H]([C@@H](O2)OC3[C@@H](OC([C@@H](C3O)O)CO)OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)O)O)O)O
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)O)CO)O)O)O)O)O
Herb Alias Names
Quercetin 3-(6'''-sinapylglucosyl)(1->2)-galactosideCHEBI:197038LMPK12112077[(3S,5R,6S)-6-[(2S,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Molecular Formula
C38H40O21
Num Rotatable Bonds
12