IngredientID 11825

Augustic acid

C30H48O4

Relationship Network

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Herb: 5Ingredient: 1Target: 2Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11825
Core Entity Id: 16313
Source Entity Count: 1
Preferred Name: Augustic acid
Name En
Pubchem Id: 15560128
Smiles Canonical: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1)C)C(=O)O)C
Molecular Formula: C30H48O4
Molecular Weight: 472.7100
Inchikey: MDZKJHQSJHYOHJ-KRGADYIYSA-N
Inchi: InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
Isomeric Smiles: C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@@H]([C@@H](C3(C)C)O)O)C
Cas Id: 26707-60-8
Ob Score: 21.0809
Mol Logp: 6.2044
Num H Donors: 3
Num H Acceptors: 3
Num Rotatable Bonds: 1
Drug Likeness: 0.3970
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Augustic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Augustic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Augustic-Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(4aS,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(4aS,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

2-hydroxyoleanolic acid

Role

alias

Source

itcmdb_public

Preferred

Name

2-hydroxyoleanolic acid

Role

alias

Source

HERB_v2

Preferred

Name

26707-60-8

Role

alias

Source

itcmdb_public

Preferred

Name

26707-60-8

Role

alias

Source

HERB_v2

Preferred

Name

2beta,3beta-Dihydroxyolean-12-en-28-oic Acid

Role

alias

Source

HERB_v2

Preferred

Name

2beta,3beta-Dihydroxyolean-12-en-28-oic Acid

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50299747

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50299747

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL482673

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL482673

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID101317673

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID101317673

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL829270

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL829270

Role

alias

Source

itcmdb_public

Preferred

Name

augustic acid

Role

alias

Source

itcmdb_public

Preferred

Name

augustic acid

Role

alias

Source

HERB_v2

Preferred

Name

2beta-Hydroxyoleanolic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

迷迭香

Role

TCM_name

Source

TCMBank

Preferred

Name

MI DIE XIANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Rosemary

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Augustic-Acid(4aS,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid2-hydroxyoleanolic acid26707-60-82beta,3beta-Dihydroxyolean-12-en-28-oic AcidBDBM50299747CHEMBL482673DTXSID101317673SCHEMBL8292702beta-Hydroxyoleanolic acid迷迭香MI DIE XIANGRosemary

Cross References

Trusted external identifiers retained for this final record.

Cas

26707-60-8

Herb

HBIN017348

Npass

NPC306541

Tcmid

105493124337292

Tcmsp

MOL002114

Sym Map

SMIT04418

Tcm Id

19597

Pub Chem

15560128

Tcmbank

TCMBANKIN024423

Etcm Ingredient

2beta-Hydroxyoleanolic acid

Itcmdb Generated

ITX-INGREDIENT-B04698FFCB2AITX-INGREDIENT-CB046E6F7D7E

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21-,22+,23-,27-,28+,29+,30-/m0/s1

Mol Wt

472.7100000000002

Cas Id

26707-60-8

Smiles

[C@@]1([H])(O[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(O[H])=O)C([H])([H])C3([H])[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[H]

Mol Log P

6.204400000000008

Version

In Ch Ikey

MDZKJHQSJHYOHJ-KRGADYIYSA-N

Ob Score

21.0809413521.081

Suppress

Tcm Name

迷迭香

Tcm Name2

MI DIE XIANG

Mol2 Path

/TCM_database/2003_3d_all/4134.mol2

Reference

Num Hdonors

Tcm Name En

Rosemary

Drug Likeness

0.397

Num Hacceptors

Isomeric Smiles

C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@@H]([C@@H](C3(C)C)O)O)C

Molecule Weight

472.78

Canonical Smiles

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1)C)C(=O)O)C

Herb Alias Names

augustic acidCHEMBL48267326707-60-8(4aS,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid2-hydroxyoleanolic acidSCHEMBL829270DTXSID101317673BDBM502997472beta,3beta-Dihydroxyolean-12-en-28-oic Acid

Molecular Weight

472.360

Molecular Formula

C30H48O4

Molecular Formula

C30H48O4

Molecular Formula

C30H48O4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.893

Quantitative Estimate Of Drug Likeness（Qed）

0.397