IngredientID 32748

Schaftoside

C26H28O14

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: 12Ingredient: 1Reference: 1Links: 13

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 32748
Core Entity Id: 39593
Source Entity Count: 1
Preferred Name: Schaftoside
Name En
Pubchem Id: 138454316
Smiles Canonical: c12c(OC(c3c([H])c([H])c(O[H])c([H])c3[H])=C([H])C1=O)c([C@]4([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])O4)c(O[H])c([C@]5([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H]) (C([H])([H])O[H])O5)c2O[H]
Molecular Formula: C26H28O14
Molecular Weight: 564.4960
Inchikey: MMDUKUSNQNWVET-VYUBKLCTSA-N
Inchi: InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1
Isomeric Smiles: C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O
Cas Id: 51938-32-0
Ob Score: 7.8828
Mol Logp: -1.7543
Num H Donors: 10
Num H Acceptors: 14
Num Rotatable Bonds: 4
Drug Likeness: 0.1690
Polar Surface Area: 247.0000
Molecular Volume: 339.0000
Alogp: -2.0000

Names

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

Name

Schaftoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Schaftoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Schaftoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Schaftoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

schaftoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

schaftoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

紫花地丁

Role

TCM_name

Source

TCMBank

Preferred

Name

Viola yedoensis

Role

TCM_name_en

Source

TCMBank

Preferred

Name

51938-32-0

Role

alias

Source

HERB_v2

Preferred

Name

51938-32-0

Role

alias

Source

itcmdb_public

Preferred

Name

6-C-beta-glucopyranosyl-8-C-alpha-arabinopyranosylapigenin

Role

alias

Source

TCMBank

Preferred

Name

6-C-beta-glucopyranosyl-8-C-alpha-arabinopyranosylapigenin

Role

alias

Source

itcmdb_public

Preferred

Name

6-C-beta-glucopyranosyl-8-C-alpha-arabinopyranosylapigenin

Role

alias

Source

HERB_v2

Preferred

Name

8alpha-L-arabinopyranosyl-6beta-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-Benzopyran-4-one

Role

alias

Source

HERB_v2

Preferred

Name

8alpha-L-arabinopyranosyl-6beta-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-Benzopyran-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

Apigenin-6-glucoside-8-arabinoside

Role

alias

Source

HERB_v2

Preferred

Name

Apigenin-6-glucoside-8-arabinoside

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:9047

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:9047

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID201318298

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID201318298

Role

alias

Source

HERB_v2

Preferred

Name

HY-N0703

Role

alias

Source

HERB_v2

Preferred

Name

HY-N0703

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL1425661

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL1425661

Role

alias

Source

HERB_v2

Preferred

Name

apigenin 6-C-beta-D-glucopyranosyl-8-C-alpha-L-arabinopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

apigenin 6-C-beta-D-glucopyranosyl-8-C-alpha-L-arabinopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

schaftoside

Role

alias

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.

紫花地丁Viola yedoensis51938-32-06-C-beta-glucopyranosyl-8-C-alpha-arabinopyranosylapigenin8alpha-L-arabinopyranosyl-6beta-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-Benzopyran-4-oneApigenin-6-glucoside-8-arabinosideCHEBI:9047DTXSID201318298HY-N0703SCHEMBL1425661apigenin 6-C-beta-D-glucopyranosyl-8-C-alpha-L-arabinopyranoside2.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.

Cas

51938-32-0

Herb

HBIN043316

Tcmid

19448

Tcmsp

MOL004938MOL007413MOL013168

Sym Map

SMIT00220

Tcm Id

119617064

Pub Chem

138454316154731765182689355010244257663442658

Tcmbank

TCMBANKIN039936

Etcm Ingredient

schaftoside

Itcmdb Generated

ITX-INGREDIENT-AA29C0461275

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-2

In Ch I

InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1

Mol Wt

564.4960000000004

Cas Id

51938-32-0

Smiles

c12c(OC(c3c([H])c([H])c(O[H])c([H])c3[H])=C([H])C1=O)c([C@]4([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])O4)c(O[H])c([C@]5([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H]) (C([H])([H])O[H])O5)c2O[H]

37 Flag

C Count

Mol Log P

-1.7543

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

MMDUKUSNQNWVET-VYUBKLCTSA-N

Ob Score

7.8828277.8828270837.883

Suppress

Tcm Name

紫花地丁

Mol2 Path

/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/紫花地丁/structure/schaftoside.mol2

Reference

658, 5508

Num Hdonors

Tcm Name En

Viola yedoensis

Level1 Name

2.清热药(64-64)

Level2 Name

3.清热解毒药(30-30)

Num H Donors

Drug Likeness

0.169

Num Hacceptors

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and detoxicating medicinal

Isomeric Smiles

C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O

Molecule Weight

596.54

Num H Acceptors

Canonical Smiles

C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O

Herb Alias Names

51938-32-06-C-beta-glucopyranosyl-8-C-alpha-arabinopyranosylapigeninapigenin 6-C-beta-D-glucopyranosyl-8-C-alpha-L-arabinopyranoside8alpha-L-arabinopyranosyl-6beta-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-Benzopyran-4-oneApigenin-6-glucoside-8-arabinosideCHEBI:9047SCHEMBL1425661DTXSID201318298HY-N0703

Molecular Weight

564.150

Molecular Volume

339

Molecular Weight

564

Molecule Formula

C26H28O14

Molecular Formula

C26H28O14

Molecular Formula

C26H28O14

Molecular Formula

C26H28O14

Num Rotatable Bonds

Molecular Polar Surface Area

247

Fda Maximum Daily Dose (Fdamdd)

0.003

Quantitative Estimate Of Drug Likeness（Qed）

0.169