IngredientID 3968

3beta,23-dihydroxy-lup-20(29)-ene-28-o-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranoside

C40H66O13

Relationship Network

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Herb: 5Ingredient: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 3968
Core Entity Id: 7597
Source Entity Count: 1
Preferred Name: 3beta,23-dihydroxy-lup-20(29)-ene-28-o-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranoside
Name En
Pubchem Id: 162836034
Smiles Canonical: C=C(C)[C@@H]1CC[C@]2(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(O)[C@H]5CC[C@]43C)[C@@H]12
Molecular Formula: C40H66O13
Molecular Weight: 754.4500
Inchikey: VYUUSNBFXSJCHP-MCYVUWRGSA-N
Inchi: InChI=1S/C40H66O13/c1-19(2)20-9-14-40(53-35-33(48)31(46)29(44)23(52-35)18-50-34-32(47)30(45)28(43)22(17-41)51-34)16-15-37(4)21(27(20)40)7-8-24-36(3)12-11-26(42)39(6,49)25(36)10-13-38(24,37)5/h20-35,41-49H,1,7-18H2,2-6H3/t20-,21-,22+,23+,24+,25-,26-,27+,28+,29+,30-,31-,32+,33+,34+,35-,36+,37+,38+,39-,40-/m0/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp: 2.1000
Num H Donors: 9
Num H Acceptors: 13
Num Rotatable Bonds: 7
Drug Likeness
Polar Surface Area: 219.0000
Molecular Volume
Alogp

Names

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

Name

3beta,23-Dihydroxy-lup-20(29)-ene-28-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3beta,23-Dihydroxy-lup-20(29)-ene-28-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3beta,23-dihydroxy-lup-20(29)-ene-28-o-beta-d-glucopyranosyl-(1-6)-beta-d-glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3beta,23-dihydroxy-lup-20(29)-ene-28-o-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

白头翁

Role

TCM_name

Source

TCMBank

Preferred

Name

BAI TOU WENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese PuIsatiIIa

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

3beta,23-Dihydroxy-lup-20(29)-ene-28-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranoside白头翁BAI TOU WENGChinese PuIsatiIIa

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN008075HBIN008076

Tcmid

258985950

Sym Map

SMIT15112

Tcmbank

TCMBANKIN049895

Etcm Ingredient

3-beta,23-Dihydroxy-lup-20(29)-ene-28-O--beta-D-glucopyranosyl-(1->6)--beta-D-glucopyranoside3beta,23-Dihydroxy-lup-20(29)-ene-28-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranoside

Itcmdb Generated

ITX-INGREDIENT-53022FDBD5AAITX-INGREDIENT-FC0DED5A3F9E

Attributes

Merged source attributes and domain-specific metadata.

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])([C@@]([H])([C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(O[C@]([H])(O[C@]([H])(C([H])([H])O [C@]([H])(O[C@]3([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@@]4([H])O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])C5([H])[H])[C@@]56C([H])([H])[H])[C@@]6(C([H])([H])[H])C([H ])([H])C7([H])[H])[C@@]7([H])[C@@](O[H])(C([H])([H])[H])[C@@]1([H])O[H]

Tcm Name

白头翁

Tcm Name2

BAI TOU WENG

Mol2 Path

/TCM_database/2003_3d_all/2414.mol2

Reference

Tcm Name En

Chinese PuIsatiIIa

Molecular Weight

754.450768.470

Molecular Formula

C40H66O13C41H68O13

Molecular Formula

C40H66O13

Molecular Formula

C40H66O13C41H68O13

Fda Maximum Daily Dose (Fdamdd)

0.0440.856

Quantitative Estimate Of Drug Likeness（Qed）

0.1260.132