IngredientID 31337

Quercetin 3-O-α-L-(3''-O-acetyl)arabinofuranoside

C22H20O12

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Herb: 1Ingredient: 1Links: 1

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 31337
Core Entity Id: 38018
Source Entity Count: 1
Preferred Name: Quercetin-3-o-alpha-l-(3''-o-acetyl)-arabinofura-noside
Name En: Quercetin 3-O-α-L-(3''-O-acetyl)arabinofuranoside
Pubchem Id: 44259255
Smiles Canonical: CC(=O)OC1C(OC(C1O)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)CO
Molecular Formula: C22H20O12
Molecular Weight: 476.3900
Inchikey: RCFWRYSPIYCQHE-NZIIXAFUSA-N
Inchi: InChI=1S/C22H20O12/c1-8(24)31-20-15(7-23)33-22(18(20)30)34-21-17(29)16-13(28)5-10(25)6-14(16)32-19(21)9-2-3-11(26)12(27)4-9/h2-6,15,18,20,22-23,25-28,30H,7H2,1H3/t15-,18+,20+,22-/m0/s1
Isomeric Smiles: CC(=O)O[C@@H]1[C@@H](O[C@H]([C@@H]1O)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)CO
Cas Id
Ob Score
Mol Logp: 0.6710
Num H Donors: 6
Num H Acceptors: 12
Num Rotatable Bonds: 5
Drug Likeness: 0.2230
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Quercetin-3-o-alpha-l-(3''-o-acetyl)-arabinofura-noside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Quercetin-3-o-alpha-l-(3''-o-acetyl)-arabinofura-noside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

quercetin-3-o-α-l-(3''-o-acetyl)-arabinofura-noside;quercetin-3-o-α-l-(5''-o-acetyl)-arabinofura-noside;boehmerin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

((2S,3S,4R,5S)-5-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl)oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl) acetate

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3R,4R,5R)-5-((2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl)oxy)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl acetic acid

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3R,4R,5R)-5-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl acetic acid

Role

alias

Source

itcmdb_public

Preferred

Name

LMPK12112211

Role

alias

Source

HERB_v2

Preferred

Name

LMPK12112211

Role

alias

Source

itcmdb_public

Preferred

Name

Quercetin 3-(3''-acetyl-alpha-L-arabinofuranoside)

Role

alias

Source

itcmdb_public

Preferred

Name

Quercetin 3-(3''-acetyl-alpha-L-arabinofuranoside)

Role

alias

Source

HERB_v2

Preferred

Name

[(2S,3S,4R,5S)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

quercetin-3-o-α-l-(3''-o-acetyl)-arabinofura-noside;quercetin-3-o-α-l-(5''-o-acetyl)-arabinofura-noside;boehmerin((2S,3S,4R,5S)-5-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl)oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl) acetate(2S,3R,4R,5R)-5-((2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl)oxy)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl acetic acid(2S,3R,4R,5R)-5-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl acetic acidLMPK12112211Quercetin 3-(3''-acetyl-alpha-L-arabinofuranoside)[(2S,3S,4R,5S)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN041584HBIN041585

Tcmid

1830418305

Pub Chem

44259255

Tcmbank

TCMBANKIN058993

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C22H20O12/c1-8(24)31-20-15(7-23)33-22(18(20)30)34-21-17(29)16-13(28)5-10(25)6-14(16)32-19(21)9-2-3-11(26)12(27)4-9/h2-6,15,18,20,22-23,25-28,30H,7H2,1H3/t15-,18+,20+,22-/m0/s1

Mol Wt

476.3900000000002

Smiles

CC(=O)OC1C(OC(C1O)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)CO

Mol Log P

0.6709999999999998

In Ch Ikey

RCFWRYSPIYCQHE-NZIIXAFUSA-N

Num Hdonors

Drug Likeness

0.223

Num Hacceptors

Isomeric Smiles

CC(=O)O[C@@H]1[C@@H](O[C@H]([C@@H]1O)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)CO

Canonical Smiles

CC(=O)OC1C(OC(C1O)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)CO

Herb Alias Names

Quercetin 3-(3''-acetyl-alpha-L-arabinofuranoside)((2S,3S,4R,5S)-5-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl)oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl) acetate(2S,3R,4R,5R)-5-((2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl)oxy)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl acetic acid(2S,3R,4R,5R)-5-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl acetic acid[(2S,3S,4R,5S)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetateLMPK12112211

Molecular Weight

476.4 g/mol

Molecular Formula

C22H20O12

Molecular Formula

C22H20O12

Num Rotatable Bonds