IngredientID 4948

3-o-[beta-d-glucopyranosyl-(1-3)-o-beta-d-glucuronopyranosyl]-15-alpha-hydroxyolean-12-en-16-one

C42H66O14

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 4948
Core Entity Id: 8692
Source Entity Count: 1
Preferred Name: 3-o-[beta-d-glucopyranosyl-(1-3)-o-beta-d-glucuronopyranosyl]-15-alpha-hydroxyolean-12-en-16-one
Name En
Pubchem Id: 163025771
Smiles Canonical: CC1(C)CC[C@]2(C)C(=O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1
Molecular Formula: C42H66O14
Molecular Weight: 794.4500
Inchikey: VYTWIZBCCNZQHS-HJKSHWPKSA-N
Inchi: InChI=1S/C42H66O14/c1-37(2)15-16-39(5)20(17-37)19-9-10-23-40(6)13-12-24(38(3,4)22(40)11-14-41(23,7)42(19,8)33(50)32(39)49)54-36-29(48)30(28(47)31(56-36)34(51)52)55-35-27(46)26(45)25(44)21(18-43)53-35/h9,20-31,33,35-36,43-48,50H,10-18H2,1-8H3,(H,51,52)/t20-,21-,22+,23-,24+,25-,26+,27-,28+,29-,30+,31+,33+,35+,36-,39+,40-,41-,42+/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp: 3.8000
Num H Donors: 8
Num H Acceptors: 14
Num Rotatable Bonds: 6
Drug Likeness
Polar Surface Area: 233.0000
Molecular Volume
Alogp

Names

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

Name

3-O-[Beta-D-Glucopyranosyl-(1-3)-O-Beta-D-Glucuronopyranosyl]-15-Alpha-Hydroxyolean-12-En-16-One

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

3-O-[Beta-D-Glucopyranosyl-(1-3)-O-Beta-D-Glucuronopyranosyl]-15-Alpha-Hydroxyolean-12-En-16-One

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

3-O-[beta-D-Glucopyranosyl-(1-3)-O-beta-D-glucuronopyranosyl]-15-alpha-hydroxyolean-12-en-16-one

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3-O-[beta-D-Glucopyranosyl-(1-3)-O-beta-D-glucuronopyranosyl]-15-alpha-hydroxyolean-12-en-16-one

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3-o-[beta-d-glucopyranosyl-(1-3)-o-beta-d-glucuronopyranosyl]-15-alpha-hydroxyolean-12-en-16-one

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3-o-[beta-d-glucopyranosyl-(1→3)-o-beta-d-glu-curonopyranosyl]-15-alpha-hydroxyolean-12-en-16-one

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

云南葛藤

Role

TCM_name

Source

TCMBank

Preferred

Name

YUN NAN GE TENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Yunnan Kudzuvine

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

3-o-[beta-d-glucopyranosyl-(1→3)-o-beta-d-glu-curonopyranosyl]-15-alpha-hydroxyolean-12-en-16-one云南葛藤YUN NAN GE TENGYunnan Kudzuvine

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN009192HBIN009193

Tcmid

256828662

Sym Map

SMIT18931

Tcmbank

TCMBANKIN044779

Etcm Ingredient

3-O-[beta-D-Glucopyranosyl-(1-3)-O-beta-D-glucuronopyranosyl]-15-alpha-hydroxyolean-12-en-16-one

Itcmdb Generated

ITX-INGREDIENT-57DB2B26D11B

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Smiles

C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C(=O)[C@]3([H])O[H])[C@@] 34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[H])[C@] ([H])(O[H])[C@@]7([H])C([H])([H])O[H])O7)[C@]([H])(O[H])[C@@]([H])(C(O[H])=O)O6

Version

v1,v2

Suppress

Tcm Name

云南葛藤

Tcm Name2

YUN NAN GE TENG

Mol2 Path

/TCM_database/2003_3d_all/3437.mol2

Reference

853

Tcm Name En

Yunnan Kudzuvine

Molecular Weight

794.450

Molecular Formula

C42H66O14

Molecular Formula

C42H66O14

Molecular Formula

C42H66O14

Fda Maximum Daily Dose (Fdamdd)

0.538

Quantitative Estimate Of Drug Likeness（Qed）

0.142