IngredientID 31388

Quercetin-3-o-rhamnoglucoside

C27H30O16

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 31388
Core Entity Id: 38075
Source Entity Count: 1
Preferred Name: Quercetin-3-o-rhamnoglucoside
Name En
Pubchem Id: 14034832
Smiles Canonical: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O
Molecular Formula: C27H30O16
Molecular Weight: 610.5210
Inchikey: FYBMGZSDYDNBFX-JKPQVIFSSA-N
Inchi: InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17+,18-,20+,21-,22+,25+,26-,27-/m0/s1
Isomeric Smiles: C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O
Cas Id: 32453-36-4
Ob Score: 3.0390
Mol Logp: -1.6871
Num H Donors: 10
Num H Acceptors: 16
Num Rotatable Bonds: 6
Drug Likeness: 0.1400
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Quercetin-3-O-Rhamnoglucoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Quercetin-3-O-Rhamnoglucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Quercetin-3-o-rhamnoglucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Quercetin-3-o-rhamnoglucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

quercetin-3-O-rhamnoglucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

quercetin-3-O-rhamnoglucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

Quercetin-3-neohesperidoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Quercetin-3-o-alpha-l-rhamnopyranosyl-(1→6)-beta-d-galactopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

quercetin-3-neohesperidoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

117611-67-3

Role

alias

Source

itcmdb_public

Preferred

Name

29662-79-1

Role

alias

Source

HERB_v2

Preferred

Name

3-(((2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

3-O-Neohesperidoside Quercetin

Role

alias

Source

HERB_v2

Preferred

Name

3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

32453-36-4

Role

alias

Source

HERB_v2

Preferred

Name

4H-1-Benzopyran-4-one, 3-((2-O-(6-deoxy-alphal-L-manopyranosyl)-beta-D-galactopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-

Role

alias

Source

HERB_v2

Preferred

Name

AQH62W2UBS

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL499824

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID60151840

Role

alias

Source

itcmdb_public

Preferred

Name

Isobioquercetin

Role

alias

Source

HERB_v2

Preferred

Name

Quercetin 3-O-alpha-rhamnopyranosyl-(1-2)-beta-galactopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Quercetin 3-O-rhamnosylglucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Quercetin 3-neohesperidoside

Role

alias

Source

HERB_v2

Preferred

Name

Quercetin 3-rhamnosylglucoside

Role

alias

Source

HERB_v2

Preferred

Name

Quercetin-3-O-neohesperidin

Role

alias

Source

HERB_v2

Preferred

Name

Quercetin-Rha-Gal

Role

alias

Source

itcmdb_public

Preferred

Name

q-Rha-gal

Role

alias

Source

HERB_v2

Preferred

Name

quercetin 3-O-neohesperidoside

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-oneQuercetin-3-neohesperidosideQuercetin-3-o-alpha-l-rhamnopyranosyl-(1→6)-beta-d-galactopyranoside117611-67-329662-79-13-(((2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one3-O-Neohesperidoside Quercetin3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one32453-36-44H-1-Benzopyran-4-one, 3-((2-O-(6-deoxy-alphal-L-manopyranosyl)-beta-D-galactopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-AQH62W2UBSCHEMBL499824DTXSID60151840IsobioquercetinQuercetin 3-O-alpha-rhamnopyranosyl-(1-2)-beta-galactopyranosideQuercetin 3-O-rhamnosylglucosideQuercetin 3-neohesperidosideQuercetin 3-rhamnosylglucosideQuercetin-3-O-neohesperidinQuercetin-Rha-Galq-Rha-galquercetin 3-O-neohesperidoside

Cross References

Trusted external identifiers retained for this final record.

Cas

32453-36-4

Herb

HBIN041658HBIN041538HBIN041603

Npass

NPC155877

Tcmid

36413

Tcmsp

MOL005174

Sym Map

SMIT06971

Tcm Id

23755

Pub Chem

1403483213903104554916575748416

Tcmbank

TCMBANKIN004066TCMBANKIN060171

Etcm Ingredient

quercetin-3-O-rhamnoglucoside

Itcmdb Generated

ITX-INGREDIENT-4F66C84CD62F

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17+,18-,20+,21-,22+,25+,26-,27-/m0/s1

Mol Wt

610.5210000000006

Cas Id

32453-36-4

Smiles

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O

Mol Log P

-1.6871

Version

v1,v2

In Ch Ikey

FYBMGZSDYDNBFX-JKPQVIFSSA-N

Ob Score

3.0393.0394989663.039499

Suppress

Num Hdonors

Drug Likeness

0.14

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O

Molecule Weight

610.57

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O

Herb Alias Names

3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one

Molecular Weight

610.150

Molecular Weight

610.52

Molecular Formula

C27H30O16

Molecular Formula

C27H30O16

Molecular Formula

C27H30O16

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.007

Quantitative Estimate Of Drug Likeness（Qed）

0.140