IngredientID 11752

Astraisoflavanin

C23H28O10

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: 3Ingredient: 1Target: 2Links: 5

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11752
Core Entity Id: 16231
Source Entity Count: 1
Preferred Name: Astraisoflavanin
Name En
Pubchem Id: 131420
Smiles Canonical: COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC2)OC)O
Molecular Formula: C23H28O10
Molecular Weight: 464.4670
Inchikey: ABIQOWLHYABFIJ-IMVNFGOTSA-N
Inchi: InChI=1S/C23H28O10/c1-29-15-6-5-14(22(30-2)19(15)26)12-7-11-3-4-13(8-16(11)31-10-12)32-23-21(28)20(27)18(25)17(9-24)33-23/h3-6,8,12,17-18,20-21,23-28H,7,9-10H2,1-2H3/t12-,17-,18-,20+,21-,23-/m1/s1
Isomeric Smiles: COC1=C(C(=C(C=C1)[C@@H]2CC3=C(C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC2)OC)O
Cas Id: 131749-60-5
Ob Score: 18.3710
Mol Logp: 0.3068
Num H Donors: 5
Num H Acceptors: 10
Num Rotatable Bonds: 6
Drug Likeness: 0.4050
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Astraisoflavanin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Astraisoflavanin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Astraisoflavanin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Astraisoflavanin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Astraisoflavanin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(2S,3R,4S,5S,6R)-2-[(3S)-3-(3-hydroxy-2,4-dimethoxy-phenyl)chroman-7-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

(2S,3R,4S,5S,6R)-2-[(3S)-3-(3-hydroxy-2,4-dimethoxy-phenyl)chroman-7-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

(2S,3R,4S,5S,6R)-2-[(3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)chroman-7-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

(2S,3R,4S,5S,6R)-2-[[(3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3R,4S,5S,6R)-2-[[(3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3R,4S,5S,6R)-2-[[(3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-7-chromanyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

131749-60-5

Role

alias

Source

TCMBank

Preferred

Name

131749-60-5

Role

alias

Source

HERB_v2

Preferred

Name

131749-60-5

Role

alias

Source

itcmdb_public

Preferred

Name

DTXCID5079684

Role

alias

Source

HERB_v2

Preferred

Name

DTXCID5079684

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID90157193

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID90157193

Role

alias

Source

itcmdb_public

Preferred

Name

Mucronulatol -7-O-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

Mucronulatol-7-O-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Mucronulatol-7-O-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

beta-D-Glucopyranoside, 3,4-dihydro-3-(3-hydroxy-2,4-dimethoxyphenyl)-2H-1-benzopyran-7-yl, (S)-

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Glucopyranoside, 3,4-dihydro-3-(3-hydroxy-2,4-dimethoxyphenyl)-2H-1-benzopyran-7-yl, (S)-

Role

alias

Source

TCMBank

Preferred

Name

beta-D-Glucopyranoside, 3,4-dihydro-3-(3-hydroxy-2,4-dimethoxyphenyl)-2H-1-benzopyran-7-yl, (S)-

Role

alias

Source

itcmdb_public

Preferred

Name

3s-(-)-mucronulatol-7-d-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(2S,3R,4S,5S,6R)-2-[(3S)-3-(3-hydroxy-2,4-dimethoxy-phenyl)chroman-7-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol(2S,3R,4S,5S,6R)-2-[(3S)-3-(3-hydroxy-2,4-dimethoxy-phenyl)chroman-7-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol(2S,3R,4S,5S,6R)-2-[(3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)chroman-7-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-[[(3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-[[(3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-7-chromanyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol131749-60-5DTXCID5079684DTXSID90157193Mucronulatol -7-O-glucopyranosideMucronulatol-7-O-glucopyranosidebeta-D-Glucopyranoside, 3,4-dihydro-3-(3-hydroxy-2,4-dimethoxyphenyl)-2H-1-benzopyran-7-yl, (S)-3s-(-)-mucronulatol-7-d-glucopyranoside

Cross References

Trusted external identifiers retained for this final record.

Cas

131749-60-5

Herb

HBIN017244HBIN009726HBIN009727

Npass

NPC186176

Tcmid

1501431711

Tcmsp

MOL000411

Sym Map

SMIT03020

Pub Chem

131420

Tcmbank

TCMBANKIN002008TCMBANKIN061439

Etcm Ingredient

Astraisoflavanin

Itcmdb Generated

ITX-INGREDIENT-457302220CDC

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C23H28O10/c1-29-15-6-5-14(22(30-2)19(15)26)12-7-11-3-4-13(8-16(11)31-10-12)32-23-21(28)20(27)18(25)17(9-24)33-23/h3-6,8,12,17-18,20-21,23-28H,7,9-10H2,1-2H3/t12-,17-,18-,20+,21-,23-/m1/s1

Mol Wt

464.4670000000002

Cas Id

131749-60-5

Smiles

COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC2)OC)O

Mol Log P

0.3068

Version

v1,v2

In Ch Ikey

ABIQOWLHYABFIJ-IMVNFGOTSA-N

Ob Score

18.37118.3713046918.371305

Suppress

Num Hdonors

Drug Likeness

0.405

Num Hacceptors

Isomeric Smiles

COC1=C(C(=C(C=C1)[C@@H]2CC3=C(C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC2)OC)O

Molecule Weight

464.51

Canonical Smiles

COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC2)OC)O

Herb Alias Names

131749-60-5DTXSID90157193beta-D-Glucopyranoside, 3,4-dihydro-3-(3-hydroxy-2,4-dimethoxyphenyl)-2H-1-benzopyran-7-yl, (S)-Mucronulatol-7-O-glucopyranosideMucronulatol -7-O-glucopyranoside(2S,3R,4S,5S,6R)-2-[[(3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triolDTXCID5079684

Molecular Weight

464.170

Molecular Weight

464.46

Molecular Formula

C23H28O10

Molecular Formula

C23H28O10

Molecular Formula

C23H28O10

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.117

Quantitative Estimate Of Drug Likeness（Qed）

0.405