IngredientID 31321

Quercetin-3-o-(6''-feruloyl)-beta-d-galactopyra-noside

C37H38O20

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 31321
Core Entity Id: 37999
Source Entity Count: 1
Preferred Name: Quercetin-3-o-(6''-feruloyl)-beta-d-galactopyra-noside
Name En
Pubchem Id: 10463057
Smiles Canonical: COC1=C(C=CC(=C1)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)O
Molecular Formula: C37H38O20
Molecular Weight: 802.6910
Inchikey: HUHCPMKLCPDUEY-XLXDBILHSA-N
Inchi: InChI=1S/C37H38O20/c1-51-21-8-14(2-5-18(21)41)3-7-25(44)52-13-24-28(46)30(48)32(50)36(55-24)57-35-31(49)27(45)23(12-38)54-37(35)56-34-29(47)26-20(43)10-16(39)11-22(26)53-33(34)15-4-6-17(40)19(42)9-15/h2-11,23-24,27-28,30-32,35-43,45-46,48-50H,12-13H2,1H3/b7-3+/t23-,24-,27+,28-,30+,31+,32-,35-,36+,37+/m1/s1
Isomeric Smiles: COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@H]([C@H](O[C@H]3OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)O)CO)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: -0.7362
Num H Donors: 11
Num H Acceptors: 20
Num Rotatable Bonds: 11
Drug Likeness: 0.0510
Polar Surface Area: 321.0000
Molecular Volume: 485.0000
Alogp: 0.0000

Names

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

Name

Quercetin-3-o-(6''-feruloyl)-beta-d-galactopyra-noside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Quercetin-3-o-(6''-feruloyl)-beta-d-galactopyra-noside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

448948-20-7

Role

alias

Source

itcmdb_public

Preferred

Name

448948-20-7

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040734898

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040734898

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL500570

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL500570

Role

alias

Source

itcmdb_public

Preferred

Name

FS-7492

Role

alias

Source

HERB_v2

Preferred

Name

FS-7492

Role

alias

Source

itcmdb_public

Preferred

Name

[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-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-methoxyphenyl)prop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

quercetin 3-O-[2-O-(6-O-E-feruloyl)-beta-D-glucopyranosyl]-beta-D-galactopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

quercetin 3-O-[2-O-(6-O-E-feruloyl)-beta-D-glucopyranosyl]-beta-D-galactopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

CHEMBL503795

Role

alias

Source

HERB_v2

Preferred

Name

quercetin-3-O-[2-O-(6-O-E-feruloyl)-beta-D-glucopyranosyl]-beta-glucopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

quercetin-3-o-[2-o-(6-o-e-feruloyl)-beta-d-glucopyranosyl]-beta-glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

白花蛇舌草

Role

TCM_name

Source

TCMBank

Preferred

Name

Oldenlandia diffusa

Role

TCM_name_en

Source

TCMBank

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.清热解毒药(30-30)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and detoxicating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

448948-20-7AKOS040734898CHEMBL500570FS-7492[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-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-methoxyphenyl)prop-2-enoatequercetin 3-O-[2-O-(6-O-E-feruloyl)-beta-D-glucopyranosyl]-beta-D-galactopyranosideQuercetin-3-o-[(6-o-feruloyl)-beta-d-glucopyra-nosyl-(1→2)-beta-d-galactopyranoside]CHEMBL503795quercetin-3-O-[2-O-(6-O-E-feruloyl)-beta-D-glucopyranosyl]-beta-glucopyranoside白花蛇舌草Oldenlandia diffusa2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN041568HBIN041572

Npass

NPC21359NPC460984

Tcmid

1833818339

Sym Map

SMIT17398

Pub Chem

1046305744584780

Tcmbank

TCMBANKIN031542

Etcm Ingredient

quercetin-3-o-[2-o-(6-o-e-feruloyl)-beta-d-glucopyranosyl]-beta-glucopyranoside

Itcmdb Generated

ITX-INGREDIENT-220608C2950CITX-INGREDIENT-9FB8090B84B9

Attributes

Merged source attributes and domain-specific metadata.

Alog P

In Ch I

InChI=1S/C37H38O20/c1-51-21-8-14(2-5-18(21)41)3-7-25(44)52-13-24-28(46)30(48)32(50)36(55-24)57-35-31(49)27(45)23(12-38)54-37(35)56-34-29(47)26-20(43)10-16(39)11-22(26)53-33(34)15-4-6-17(40)19(42)9-15/h2-11,23-24,27-28,30-32,35-43,45-46,48-50H,12-13H2,1H3/b7-3+/t23-,24-,27+,28-,30+,31+,32-,35-,36+,37+/m1/s1

Mol Wt

802.6910000000008

Smiles

C1(c2c([H])c([H])c(O[H])c(O[H])c2[H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]4([H])O[C@]([H])(C([H])([H])OC(=O)\C([H])=C([H])\c5c([H])c([H])c(O[H])c(OC( [H])([H])[H])c5[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C(c6c(O1)c([H])c(O[H])c([H])c6O[H])=O

37 Flag

C Count

Mol Log P

-0.7362000000000011

N Count

O Count

P Count

S Count

In Ch Ikey

HUHCPMKLCPDUEY-XLXDBILHSA-N

Tcm Name

白花蛇舌草

Mol2 Path

/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/白花蛇舌草/Structure/quercetin-3-O-[2-O-(6-O-E-feruloyl)-beta-D-glucopyranosyl]-beta-glucopyranoside.mol2

Num Hdonors

Tcm Name En

Oldenlandia diffusa

Level1 Name

2.清热药(64-64)

Level2 Name

3.清热解毒药(30-30)

Num H Donors

Drug Likeness

0.051

Num Hacceptors

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and detoxicating medicinal

Isomeric Smiles

COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@H]([C@H](O[C@H]3OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)O)CO)O)O)O)O)O)O

Num H Acceptors

Canonical Smiles

COC1=C(C=CC(=C1)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)O

Herb Alias Names

quercetin 3-O-[2-O-(6-O-E-feruloyl)-beta-D-glucopyranosyl]-beta-D-galactopyranoside[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-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-methoxyphenyl)prop-2-enoate448948-20-7CHEMBL500570AKOS040734898FS-7492

Molecular Weight

802.200

Molecular Volume

485

Molecular Weight

803

Molecular Formula

C37H38O20

Molecular Formula

C37H38O20

Molecular Formula

C37H38O20

Num Rotatable Bonds

Molecular Polar Surface Area

321

Fda Maximum Daily Dose (Fdamdd)

0.010

Quantitative Estimate Of Drug Likeness（Qed）

0.051