IngredientID 36207

Ursolicacid lactone

C30H48O3

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Herb: 2Ingredient: 1Target: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 36207
Core Entity Id: 43436
Source Entity Count: 1
Preferred Name: Ursolicacid lactone
Name En
Pubchem Id: 131752032
Smiles Canonical: CC1CCC23CCC4(C5(CCC6C(C(CCC6(C5CCC4(C2C1C)OC3=O)C)O)(C)C)C)C
Molecular Formula: C30H48O3
Molecular Weight: 456.7110
Inchikey: JGZVNQDYYGVIBP-DCIJUUGPSA-N
Inchi: InChI=1S/C30H48O3/c1-18-8-14-29-17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,33-24(29)32)23(29)19(18)2/h18-23,31H,8-17H2,1-7H3/t18-,19+,20?,21?,22+,23-,26+,27-,28+,29+,30+/m1/s1
Isomeric Smiles: C[C@@H]1CC[C@]23CC[C@]4([C@@]5(CCC6[C@@](C5CC[C@@]4([C@@H]2[C@H]1C)OC3=O)(CC[C@@H](C6(C)C)O)C)C)C
Cas Id
Ob Score
Mol Logp: 6.7642
Num H Donors: 1
Num H Acceptors: 3
Num Rotatable Bonds: 0
Drug Likeness: 0.4090
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Ursolic acid lactone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Ursolic acid lactone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Ursolicacid Lactone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ursolicacid lactone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ursolicacid lactone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

马鞭草

Role

TCM_name

Source

TCMBank

Preferred

Name

MA BIAN CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

European Verbena

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S,4S,5R,10S,13R,17S,18R,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,4S,5R,10S,13R,17S,18R,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one

Role

alias

Source

HERB_v2

Preferred

Name

3b-Hydroxy-28,13-ursanolide

Role

alias

Source

itcmdb_public

Preferred

Name

3b-Hydroxy-28,13-ursanolide

Role

alias

Source

HERB_v2

Preferred

Name

3beta-Hydroxy-28,13-ursanolide

Role

alias

Source

HERB_v2

Preferred

Name

3beta-Hydroxy-28,13-ursanolide

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:192016

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:192016

Role

alias

Source

HERB_v2

Preferred

Name

ursolic acid lactone

Role

alias

Source

HERB_v2

Preferred

Name

ursolic acid lactone

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Ursolic acid lactone马鞭草MA BIAN CAOEuropean Verbena(1S,4S,5R,10S,13R,17S,18R,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one3b-Hydroxy-28,13-ursanolide3beta-Hydroxy-28,13-ursanolideCHEBI:192016

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN047617

Tcmid

22255

Sym Map

SMIT18144

Pub Chem

131752032

Tcmbank

TCMBANKIN004185TCMBANKIN020112

Etcm Ingredient

Ursolic acid lactone

Itcmdb Generated

ITX-INGREDIENT-28F90815F7C9ITX-INGREDIENT-5727924BB818

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C30H48O3/c1-18-8-14-29-17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,33-24(29)32)23(29)19(18)2/h18-23,31H,8-17H2,1-7H3/t18-,19+,20?,21?,22+,23-,26+,27-,28+,29+,30+/m1/s1

Mol Wt

456.7110000000003

Smiles

CC1CCC23CCC4(C5(CCC6C(C(CCC6(C5CCC4(C2C1C)OC3=O)C)O)(C)C)C)C

Mol Log P

6.764200000000009

Version

v1,v2

In Ch Ikey

JGZVNQDYYGVIBP-DCIJUUGPSA-N

Suppress

Tcm Name

马鞭草

Tcm Name2

MA BIAN CAO

Mol2 Path

/TCM_database/2007_3d_all/22271.mol2

Reference

4902

Num Hdonors

Tcm Name En

European Verbena

Drug Likeness

0.409

Num Hacceptors

Isomeric Smiles

C[C@@H]1CC[C@]23CC[C@]4([C@@]5(CCC6[C@@](C5CC[C@@]4([C@@H]2[C@H]1C)OC3=O)(CC[C@@H](C6(C)C)O)C)C)C

Canonical Smiles

CC1CCC23CCC4(C5(CCC6C(C(CCC6(C5CCC4(C2C1C)OC3=O)C)O)(C)C)C)C

Herb Alias Names

3beta-Hydroxy-28,13-ursanolideursolic acid lactone3b-Hydroxy-28,13-ursanolideCHEBI:192016(1S,4S,5R,10S,13R,17S,18R,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one

Molecular Weight

454.340

Molecular Weight

456.7 g/mol

Molecular Formula

C30H46O3

Molecular Formula

C30H48O3

Molecular Formula

C30H48O3

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.717

Quantitative Estimate Of Drug Likeness（Qed）

0.334