IngredientID 1956

2'-hydroxy-3',4-dimethoxy-isoflavane-7-o-beta-d-glucoside

C23H32O10

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 5Ingredient: 1Target: 3Links: 8

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 1956
Core Entity Id: 5363
Source Entity Count: 1
Preferred Name: 2'-hydroxy-3',4-dimethoxy-isoflavane-7-o-beta-d-glucoside
Name En
Pubchem Id: 11972371
Smiles Canonical: COC1C=CC(C(C1OC)O)C2CC3=C(C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC2
Molecular Formula: C23H32O10
Molecular Weight: 468.4990
Inchikey: GCSAWKPAQDMVPL-VLIQZVKGSA-N
Inchi: InChI=1S/C23H32O10/c1-29-15-6-5-14(18(25)22(15)30-2)12-7-11-3-4-13(8-16(11)31-10-12)32-23-21(28)20(27)19(26)17(9-24)33-23/h3-6,8,12,14-15,17-28H,7,9-10H2,1-2H3/t12?,14?,15?,17-,18?,19-,20+,21-,22?,23-/m1/s1
Isomeric Smiles: COC1C=CC(C(C1OC)O)C2CC3=C(C=C(C=C3)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O)OC2
Cas Id
Ob Score: 19.1730
Mol Logp: -1.0067
Num H Donors: 5
Num H Acceptors: 10
Num Rotatable Bonds: 6
Drug Likeness: 0.3290
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

2'-Hydroxy-3',4'-Dime Thoxy-Isoflavane-7-O-Β-D-Glucoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

2'-Hydroxy-3',4'-Dime Thoxy-Isoflavane-7-O-Β-D-Glucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

2'-Hydroxy-3',4'-dimethoxy-isoflavane-7-O--beta-D-glucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

2'-Hydroxy-3',4-Dimethoxy-Isoflavane-7-O-Beta-D-Glucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

2'-Hydroxy-3',4-dimethoxy-isoflavane-7-O-beta-D-glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

2'-hydroxy-3',4'-dime thoxy-isoflavane-7-o-beta-d-glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

2'-hydroxy-3',4'-dime thoxy-isoflavane-7-o-beta-d-glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

2'-hydroxy-3',4'-dime thoxy-isoflavane-7-o-β-d-glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

黄芪(膜荚黄芪)

Role

TCM_name

Source

TCMBank

Preferred

Name

HUANG QI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Membranous Milkvetch

Role

TCM_name_en

Source

TCMBank

Preferred

Name

2'-Hydroxy-3',4-dimethoxy-isoflavane-7-O-beta-D-glucoside

Role

alias

Source

TCMBank

Preferred

Name

2'-Hydroxy-3',4-dimethoxy-isoflavane-7-O-beta-D-glucoside_qt

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

2'-Hydroxy-3',4'-Dime Thoxy-Isoflavane-7-O-Β-D-Glucoside2'-Hydroxy-3',4'-dimethoxy-isoflavane-7-O--beta-D-glucoside2'-hydroxy-3',4'-dime thoxy-isoflavane-7-o-beta-d-glucoside黄芪(膜荚黄芪)HUANG QIMembranous Milkvetch2'-Hydroxy-3',4-dimethoxy-isoflavane-7-O-beta-D-glucoside_qt

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN005734HBIN005735

Npass

NPC64200

Tcmid

1003031183

Tcmsp

MOL008237

Sym Map

SMIT09553SMIT15836SMIT19248

Pub Chem

1197237121550839

Tcmbank

TCMBANKIN004713TCMBANKIN019566TCMBANKIN061911

Etcm Ingredient

2'-Hydroxy-3',4'-dimethoxy-isoflavane-7-O--beta-D-glucoside2'-Hydroxy-3',4-dimethoxy-isoflavane-7-O-beta-D-glucoside

Itcmdb Generated

ITX-INGREDIENT-12223385BF51ITX-INGREDIENT-1C851848D640ITX-INGREDIENT-2DF6DE0EF64EITX-INGREDIENT-695712066A67ITX-INGREDIENT-A4F3A06ED2C4ITX-INGREDIENT-F477E924E316

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C23H32O10/c1-29-15-6-5-14(18(25)22(15)30-2)12-7-11-3-4-13(8-16(11)31-10-12)32-23-21(28)20(27)19(26)17(9-24)33-23/h3-6,8,12,14-15,17-28H,7,9-10H2,1-2H3/t12?,14?,15?,17-,18?,19-,20+,21-,22?,23-/m1/s1InChI=1S/C23H32O10/c1-29-15-6-5-14(18(25)22(15)30-2)12-7-11-3-4-13(8-16(11)31-10-12)32-23-21(28)20(27)19(26)17(9-24)33-23/h3-6,8,12,14-15,17-28H,7,9-10H2,1-2H3/t12?,14?,15?,17-,18?,19-,20-,21-,22?,23-/m1/s1

Mol Wt

468.4990000000002

Smiles

COC1C=CC(C(C1OC)O)C2CC3=C(C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC2c1([H])c(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)c([H])c(OC([H])([H])[C@]([H])([C@]3([H])C([H])=C([H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(OC([H])([H])[ H])[C@@]3([H])O[H])C4([H])[H])c4c1[H]

Mol Log P

-1.006699999999998

Version

v1,v2

In Ch Ikey

GCSAWKPAQDMVPL-VLIQZVKGSA-NGCSAWKPAQDMVPL-YOPHBLANSA-N

Ob Score

19.17319.17343819.17343829

Suppress

Tcm Name

黄耆黄芪(膜荚黄芪)

Tcm Name2

HUANG QI

Mol2 Path

/TCM_database/2003_3d_all/4043.mol2/TCM_database/2007_3d_all/10031.mol2

Reference

Num Hdonors

Tcm Name En

Membranous MilkvetchMembranous Milkvetch

Drug Likeness

0.329

Num Hacceptors

Isomeric Smiles

COC1C=CC(C(C1OC)O)C2CC3=C(C=C(C=C3)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O)OC2COC1C=CC(C(C1OC)O)C2CC3=C(C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC2

Molecule Weight

468.55

Canonical Smiles

COC1C=CC(C(C1OC)O)C2CC3=C(C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC2

Molecular Weight

468.200

Molecular Weight

468.55

Molecule Formula

C23H32O10

Molecular Formula

C23H32O10

Molecular Formula

C23H32O10

Molecular Formula

C23H32O10

Num Rotatable Bonds

Link Ingredient Id

9553.0

Fda Maximum Daily Dose (Fdamdd)

0.006

Quantitative Estimate Of Drug Likeness（Qed）

0.329