IngredientID 31376

Quosp

C27H30O17

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Herb: 8Ingredient: 1Links: 8

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 31376
Core Entity Id: 38061
Source Entity Count: 1
Preferred Name: Quosp
Name En
Pubchem Id: 14185728
Smiles Canonical: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
Molecular Formula: C27H30O17
Molecular Weight: 626.5200
Inchikey: RDUAJIJVNHKTQC-PABQPRPFSA-N
Inchi: InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2/t14-,15-,17-,18+,20+,21+,22-,25-,26+,27+/m1/s1
Isomeric Smiles: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
Cas Id: 7215-44-3
Ob Score: 3.3658
Mol Logp: -2.7147
Num H Donors: 11
Num H Acceptors: 17
Num Rotatable Bonds: 7
Drug Likeness: 0.1190
Polar Surface Area: 286.0000
Molecular Volume: 370.0000
Alogp: -2.0000

Names

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

Name

QUOSP

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Quercetin-3-O-[Β-D-Glucopyranosyl-(1→2)-Β-D-Galactopyranoside]

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Quercetin-3-O-[β-D-glucopyranosyl-(1→2)-β-D-galactopyrano- side]

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Quercetin-3-O-[β-D-glucopyranosyl-(1→2)-β-D-galactopyrano- side]

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Quercetin-3-Sophoroside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Quercetin-3-o-[beta-d-glucopyranosyl-(1→2)-beta-d-galactopyranoside]

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Quercetin-3-o-[beta-d-glucopyranosyl-(1→2)-beta-d-galactopyranoside]

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Quercetin-3-sophoroside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Quercetin-3-sophoroside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Quosp

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Quosp

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Quosp

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

quercetin 3-O-beta-D-glucopyranosyl-(1-2)-beta-D-galactopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

quercetin 3-O-beta-D-glucopyranosyl-(1-2)-beta-D-galactopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

quercetin-3-sophoroside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

quercetin-3-sophoroside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

三七

Role

TCM_name

Source

TCMBank

Preferred

Name

黄花夹竹桃

Role

TCM_name

Source

TCMBank

Preferred

Name

HUANG HUA JIA ZHU TAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Panax notoginseng

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Yellow Oleander

Role

TCM_name_en

Source

TCMBank

Preferred

Name

18609-17-1

Role

alias

Source

TCMBank

Preferred

Name

18609-17-1

Role

alias

Source

itcmdb_public

Preferred

Name

18609-17-1

Role

alias

Source

HERB_v2

Preferred

Name

27459-71-8

Role

alias

Source

HERB_v2

Preferred

Name

27459-71-8

Role

alias

Source

itcmdb_public

Preferred

Name

27459-71-8

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromone

Role

alias

Source

TCMBank

Preferred

Name

3-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-chromenone

Role

alias

Source

TCMBank

Preferred

Name

4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-((2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-

Role

alias

Source

TCMBank

Preferred

Name

4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-[(2-O-beta-D-glucopyranosyl-beta-D-galactopyranosyl)oxy]-5,7-dihydroxy-

Role

alias

Source

itcmdb_public

Preferred

Name

4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-[(2-O-beta-D-glucopyranosyl-beta-D-galactopyranosyl)oxy]-5,7-dihydroxy-

Role

alias

Source

HERB_v2

Preferred

Name

95043-15-5

Role

alias

Source

itcmdb_public

Preferred

Name

95043-15-5

Role

alias

Source

HERB_v2

Preferred

Name

Baimaside

Role

alias

Source

HERB_v2

Preferred

Name

Baimaside

Role

alias

Source

itcmdb_public

Preferred

Name

Baimaside

Role

alias

Source

TCMBank

Preferred

Name

C12667

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL452919

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL452919

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID101184442

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID101184442

Role

alias

Source

HERB_v2

Preferred

Name

QUERCETIN-3-SOPHOROSIDE

Role

alias

Source

itcmdb_public

Preferred

Name

QUERCETIN-3-SOPHOROSIDE

Role

alias

Source

HERB_v2

Preferred

Name

QUOSP

Role

alias

Source

itcmdb_public

Preferred

Name

QUOSP

Role

alias

Source

HERB_v2

Preferred

Name

QUOSP

Role

alias

Source

TCMBank

Preferred

Name

Quercetin 3-O-I(2)-D-glucopyranosyl-(1a2)-I(2)-D-galactopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Quercetin 3-O-I(2)-D-glucopyranosyl-(1a2)-I(2)-D-galactopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside

Role

alias

Source

TCMBank

Preferred

Name

Quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Quercetin 3-beta-D-sophoroside

Role

alias

Source

HERB_v2

Preferred

Name

Quercetin 3-beta-D-sophoroside

Role

alias

Source

itcmdb_public

Preferred

Name

Quercetin 3-beta-D-sophoroside

Role

alias

Source

TCMBank

Preferred

Name

Quercetin-3-O-sophoroside

Role

alias

Source

TCMBank

Preferred

Name

Quercetin-3-O-sophoroside

Role

alias

Source

HERB_v2

Preferred

Name

Quercetin-3-O-sophoroside

Role

alias

Source

itcmdb_public

Preferred

Name

quercetin 3-O-(2"-O-D-glucopyranosyl)-beta-D-galactopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

quercetin 3-O-(2"-O-D-glucopyranosyl)-beta-D-galactopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

quercetin 3-O-beta-D-glucosylgalactoside

Role

alias

Source

HERB_v2

Preferred

Name

quercetin 3-O-beta-D-glucosylgalactoside

Role

alias

Source

itcmdb_public

Preferred

Name

quercetin-3-sophoroside

Role

alias

Source

TCMBank

Preferred

Name

quercetin-３-Ｏ-β-Ｄ-sophoroside

Role

alias

Source

TCMBank

Preferred

Name

7.止血药(25-26)

Role

level1_name

Source

TCMBank

Preferred

Name

hemostatic medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.化瘀止血药(5-5)

Role

level2_name

Source

TCMBank

Preferred

Name

stasis-resolving hemostatic medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Quercetin-3-O-[Β-D-Glucopyranosyl-(1→2)-Β-D-Galactopyranoside]Quercetin-3-O-[β-D-glucopyranosyl-(1→2)-β-D-galactopyrano- side]Quercetin-3-SophorosideQuercetin-3-o-[beta-d-glucopyranosyl-(1→2)-beta-d-galactopyranoside]quercetin 3-O-beta-D-glucopyranosyl-(1-2)-beta-D-galactopyranoside三七黄花夹竹桃HUANG HUA JIA ZHU TAOPanax notoginsengYellow Oleander18609-17-127459-71-83-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromone3-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-chromenone4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-((2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-[(2-O-beta-D-glucopyranosyl-beta-D-galactopyranosyl)oxy]-5,7-dihydroxy-95043-15-5BaimasideC12667CHEMBL452919DTXSID101184442Quercetin 3-O-I(2)-D-glucopyranosyl-(1a2)-I(2)-D-galactopyranosideQuercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosideQuercetin 3-beta-D-sophorosideQuercetin-3-O-sophorosidequercetin 3-O-(2"-O-D-glucopyranosyl)-beta-D-galactopyranosidequercetin 3-O-beta-D-glucosylgalactosidequercetin-３-Ｏ-β-Ｄ-sophoroside7.止血药(25-26)hemostatic medicinal2.化瘀止血药(5-5)stasis-resolving hemostatic medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

18609-17-17215-44-3

Herb

HBIN041635HBIN041675HBIN041708HBIN041796

Npass

NPC254855NPC94610

Tcmid

1834739977

Tcmsp

MOL005166MOL009058

Sym Map

SMIT06965SMIT10242SMIT17400

Pub Chem

14185728442591445282166

Tcmbank

TCMBANKIN011169TCMBANKIN016176TCMBANKIN022468TCMBANKIN042553TCMBANKIN058132

Etcm Ingredient

Quercetin-3-O-[β-D-glucopyranosyl-(1→2)-β-D-galactopyrano- side]quercetin 3-O-beta-D-glucopyranosyl-(1-2)-beta-D-galactopyranosidequercetin-3-sophoroside

Itcmdb Generated

ITX-INGREDIENT-1926CDDA087CITX-INGREDIENT-34E69E4E0394ITX-INGREDIENT-3B2083BC532DITX-INGREDIENT-6B17F44942ECITX-INGREDIENT-8854D905E994ITX-INGREDIENT-F484BAEC2828ITX-INGREDIENT-F7D06E2ABDCC

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-2

In Ch I

InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2/t14-,15-,17-,18+,20+,21+,22-,25-,26+,27+/m1/s1InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1

Mol Wt

626.5200000000006

Smiles

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)Oc1(O[H])c([H])c(OC(c2c([H])c([H])c(O[H])c(O[H])c2[H])=C(O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@]3([H])O[H])[C@]([H])(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])[C@@]3([H])O[H])C5=O)c5c(O[H])c1[H]

37 Flag

C Count

Mol Log P

-2.7147

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

RDUAJIJVNHKTQC-PABQPRPFSA-NRDUAJIJVNHKTQC-UJECXLDQSA-N

Ob Score

3.3658363.3658363783.366

Suppress

Tcm Name

三七黄花夹竹桃

Tcm Name2

HUANG HUA JIA ZHU TAO

Mol2 Path

/TCM_database/2007_3d_all/18362.mol2/TCM_database/7.止血药(25-26)/2.化瘀止血药(5-5)/三七/structure/quercetin 3-O-beta-D-glucopyranosyl-(1-2)-beta-D-galactopyranoside.mol2

Reference

3027, 4187

Num Hdonors

Tcm Name En

Panax notoginsengYellow Oleander

Level1 Name

7.止血药(25-26)

Level2 Name

2.化瘀止血药(5-5)

Num H Donors

Drug Likeness

0.119

Num Hacceptors

Level1 Name En

hemostatic medicinal

Level2 Name En

stasis-resolving hemostatic medicinal

Isomeric Smiles

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)OC1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O

Molecule Weight

626.57

Num H Acceptors

Canonical Smiles

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O

Herb Alias Names

95043-15-5CHEMBL452919DTXSID101184442quercetin 3-O-beta-D-glucosylgalactosidequercetin 3-O-(2"-O-D-glucopyranosyl)-beta-D-galactopyranosideQuercetin 3-O-I(2)-D-glucopyranosyl-(1a2)-I(2)-D-galactopyranoside4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-[(2-O-beta-D-glucopyranosyl-beta-D-galactopyranosyl)oxy]-5,7-dihydroxy-

Molecular Weight

626.150

Molecular Volume

370

Molecular Weight

626.52627

Molecular Formula

C27H30O17

Molecular Formula

C27H30O17

Molecular Formula

C27H30O17

Num Rotatable Bonds

Molecular Polar Surface Area

286

Fda Maximum Daily Dose (Fdamdd)

0.0010.0020.003

Quantitative Estimate Of Drug Likeness（Qed）

0.119