IngredientID 23558

Kaempferol-3-o-beta-d-glucopyranoside-7-o-alpha-l-rhamnopyranoside

C27H30O15

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Herb: 1Ingredient: 1Target: 2Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 23558
Core Entity Id: 29370
Source Entity Count: 1
Preferred Name: Kaempferol-3-o-beta-d-glucopyranoside-7-o-alpha-l-rhamnopyranoside
Name En
Pubchem Id: 21606527
Smiles Canonical: CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O
Molecular Formula: C27H30O15
Molecular Weight: 594.5220
Inchikey: JYXSWDCPHRTYGU-RVCYDTIBSA-N
Inchi: InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: -1.7438
Num H Donors: 9
Num H Acceptors: 15
Num Rotatable Bonds: 6
Drug Likeness: 0.1540
Polar Surface Area: 245.0000
Molecular Volume: 357.0000
Alogp: -1.0000

Names

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

Name

Kaempferol-3-o-beta-d-glucopyranoside-7-o-alpha-l-rhamnopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Kaempferol-3-o-beta-d-glucopyranoside-7-o-alpha-l-rhamnopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

4H-1-Benzopyran-4-one, 7-[(6-deoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

4H-1-Benzopyran-4-one, 7-[(6-deoxy-

Role

alias

Source

HERB_v2

Preferred

Name

4H-1-Benzopyran-4-one, 7-[(6-deoxy-|A-L-mannopyranosyl)oxy]-3-(|A-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

A-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-

Role

alias

Source

HERB_v2

Preferred

Name

A-L-mannopyranosyl)oxy]-3-(

Role

alias

Source

HERB_v2

Preferred

Name

A-L-mannopyranosyl)oxy]-3-(

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:68882

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:68882

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1929193

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1929193

Role

alias

Source

itcmdb_public

Preferred

Name

Kaempferol 3-glucoside 7-rhamnoside

Role

alias

Source

HERB_v2

Preferred

Name

Kaempferol 3-glucoside 7-rhamnoside

Role

alias

Source

itcmdb_public

Preferred

Name

Kaempferol-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Kaempferol-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL9993267

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL9993267

Role

alias

Source

itcmdb_public

Preferred

Name

kaempferol 3-O-beta-D-glucopyranosyl-7-O-alpha-L-rhamnopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

kaempferol 3-O-beta-D-glucopyranosyl-7-O-alpha-L-rhamnopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

kaempferol 3-O-beta-D-galactopyranosyl-7-O-alpha-L-rhamnopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

刀豆

Role

TCM_name

Source

TCMBank

Preferred

Name

DAO DOU

Role

TCM_name_en

Source

TCMBank

Preferred

Name

5.理气药(22-22)

Role

level1_name

Source

TCMBank

Preferred

Name

qi-regulating medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

Querceitin-3-o-alpha-l-rhamnoside-(1→6)-beta-d-galactopyrannoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

38784-79-1

Role

alias

Source

HERB_v2

Preferred

Name

4H-1-Benzopyran-4-one, 7-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-3-(beta-D-galactopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-

Role

alias

Source

HERB_v2

Preferred

Name

Astragalin 7-rhamnoside

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:68881

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1929192

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID101184278

Role

alias

Source

HERB_v2

Preferred

Name

Kaempferol 3-O-galactoside 7-O-rhamnoside

Role

alias

Source

HERB_v2

Preferred

Name

Kaempferol 3-galactoside-7-rhamnoside

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

4H-1-Benzopyran-4-one, 7-[(6-deoxy-4H-1-Benzopyran-4-one, 7-[(6-deoxy-|A-L-mannopyranosyl)oxy]-3-(|A-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-oneA-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-A-L-mannopyranosyl)oxy]-3-(CHEBI:68882CHEMBL1929193Kaempferol 3-glucoside 7-rhamnosideKaempferol-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranosideSCHEMBL9993267kaempferol 3-O-beta-D-glucopyranosyl-7-O-alpha-L-rhamnopyranosidekaempferol 3-O-beta-D-galactopyranosyl-7-O-alpha-L-rhamnopyranoside刀豆DAO DOU5.理气药(22-22)qi-regulating medicinalQuerceitin-3-o-alpha-l-rhamnoside-(1→6)-beta-d-galactopyrannoside38784-79-14H-1-Benzopyran-4-one, 7-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-3-(beta-D-galactopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-Astragalin 7-rhamnosideCHEBI:68881CHEMBL1929192DTXSID101184278Kaempferol 3-O-galactoside 7-O-rhamnosideKaempferol 3-galactoside-7-rhamnoside

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN031887HBIN041480

Npass

NPC116458

Tcmid

3548736369

Pub Chem

2160652757390614

Tcmbank

TCMBANKIN014004

Etcm Ingredient

kaempferol 3-O-beta-D-galactopyranosyl-7-O-alpha-L-rhamnopyranoside

Itcmdb Generated

ITX-INGREDIENT-600B36DEC610ITX-INGREDIENT-DF10B61B1B5A

Attributes

Merged source attributes and domain-specific metadata.

Alog P

-1

In Ch I

InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1

Mol Wt

594.5220000000004

Smiles

c1([H])c(O[C@]([H])(O[C@@]([H])(C([H])([H])[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@]2([H])O[H])c([H])c(OC(c3c([H])c([H])c(O[H])c([H])c3[H])=C(O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@]4([H])O[H])[C@]([H] )(O[H])[C@@]4([H])O[H])C5=O)c5c1O[H]

37 Flag

C Count

Mol Log P

-1.7438

N Count

O Count

P Count

S Count

In Ch Ikey

JYXSWDCPHRTYGU-RVCYDTIBSA-N

Tcm Name

刀豆

Mol2 Path

/TCM_database/5.理气药(22-22)/刀豆/structure/kaempferol 3-O-beta-D-galactopyranosyl-7-O-alpha-L-rhamnopyranoside.mol2

Num Hdonors

Tcm Name En

DAO DOU

Level1 Name

5.理气药(22-22)

Num H Donors

Drug Likeness

0.154

Num Hacceptors

Level1 Name En

qi-regulating medicinal

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O

Num H Acceptors

Canonical Smiles

CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O

Herb Alias Names

CHEMBL1929193CHEBI:68882kaempferol 3-O-beta-D-glucopyranosyl-7-O-alpha-L-rhamnopyranoside4H-1-Benzopyran-4-one, 7-[(6-deoxy-|A-L-mannopyranosyl)oxy]-3-(|A-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one4H-1-Benzopyran-4-one, 7-[(6-deoxy-Kaempferol 3-glucoside 7-rhamnosideKaempferol-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranosideA-L-mannopyranosyl)oxy]-3-(SCHEMBL9993267

Molecular Weight

594.160

Molecular Volume

357

Molecular Weight

595

Molecular Formula

C27H30O15

Molecular Formula

C27H30O15

Molecular Formula

C27H30O15

Num Rotatable Bonds

Molecular Polar Surface Area

245

Fda Maximum Daily Dose (Fdamdd)

0.003

Quantitative Estimate Of Drug Likeness（Qed）

0.154