IngredientID 4796

Oleanolic acid deriv.

C32H50O4

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Herb: 12Ingredient: 1Target: 7Links: 19

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 4796
Core Entity Id: 8523
Source Entity Count: 1
Preferred Name: Oleanolic acid deriv.
Name En
Pubchem Id: 151202
Smiles Canonical: 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(=O)O[H])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])OC(=O)C([H])([H])[H]
Molecular Formula: C32H50O4
Molecular Weight: 498.7480
Inchikey: RIXNFYQZWDGQAE-DFHVBEEKSA-N
Inchi: InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23-,24+,25-,29-,30+,31+,32-/m0/s1
Isomeric Smiles: CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)C
Cas Id: 4339-72-4
Ob Score: 14.2446
Mol Logp: 7.8044
Num H Donors: 1
Num H Acceptors: 3
Num Rotatable Bonds: 2
Drug Likeness: 0.3110
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

3-O-Acetyloleanolic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Acetyl Oleanolic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

3-O-Acetyloleanolic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

3-O-acetyloleanolic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3-O-acetyloleanolic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3-o-acetyloleanolic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3-o-acetyloleanolic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Acetyl Oleanolic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Acetyl oleanolic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Acetyl oleanolic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Acetyl oleanolic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Acetyl oleanolic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Oleanolic Acid Deriv.

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Oleanolic acid deriv.

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Oleanolic acid deriv.

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

美商陆

Role

TCM_name

Source

TCMBank

Preferred

Name

MEI SHANG LU

Role

TCM_name2

Source

TCMBank

Preferred

Name

American Pokeweed

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-10-(ACETYLOXY)-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,7,8,8A,10,11,12,12B,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID

Role

alias

Source

HERB_v2

Preferred

Name

(4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-10-(ACETYLOXY)-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,7,8,8A,10,11,12,12B,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID

Role

alias

Source

itcmdb_public

Preferred

Name

(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetoxy-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

TCMBank

Preferred

Name

(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-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,10S,12aR,14bS)-10-acetyloxy-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

(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-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

TCMBank

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

118122-15-9

Role

alias

Source

TCMBank

Preferred

Name

137867-41-5

Role

alias

Source

TCMBank

Preferred

Name

3-?O-?Acetyloleanolic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3-?O-?Acetyloleanolic acid

Role

alias

Source

HERB_v2

Preferred

Name

3-O-Acetyloleanolic acid

Role

alias

Source

TCMBank

Preferred

Name

4339-72-4

Role

alias

Source

itcmdb_public

Preferred

Name

4339-72-4

Role

alias

Source

HERB_v2

Preferred

Name

4339-72-4

Role

alias

Source

TCMBank

Preferred

Name

87038-54-8

Role

alias

Source

TCMBank

Preferred

Name

AIDS070322

Role

alias

Source

TCMBank

Preferred

Name

Acetyl oleanolic acid

Role

alias

Source

HERB_v2

Preferred

Name

Acetyl oleanolic acid

Role

alias

Source

itcmdb_public

Preferred

Name

MFCD09752429

Role

alias

Source

HERB_v2

Preferred

Name

MFCD09752429

Role

alias

Source

itcmdb_public

Preferred

Name

Olean-12-en-28-oic acid, 3-(acetyloxy)-, (3beta)-

Role

alias

Source

HERB_v2

Preferred

Name

Olean-12-en-28-oic acid, 3-(acetyloxy)-, (3beta)-

Role

alias

Source

TCMBank

Preferred

Name

Olean-12-en-28-oic acid, 3-(acetyloxy)-, (3beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

Oleanolic acid 3-acetate

Role

alias

Source

itcmdb_public

Preferred

Name

Oleanolic acid 3-acetate

Role

alias

Source

TCMBank

Preferred

Name

Oleanolic acid 3-acetate

Role

alias

Source

HERB_v2

Preferred

Name

Oleanolic acid deriv.

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

3-O-Acetyloleanolic AcidAcetyl Oleanolic Acid美商陆MEI SHANG LUAmerican Pokeweed(4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-10-(ACETYLOXY)-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,7,8,8A,10,11,12,12B,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetoxy-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(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-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(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-acetoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid118122-15-9137867-41-53-?O-?Acetyloleanolic acid4339-72-487038-54-8AIDS070322MFCD09752429Olean-12-en-28-oic acid, 3-(acetyloxy)-, (3beta)-Oleanolic acid 3-acetate

Cross References

Trusted external identifiers retained for this final record.

Cas

118122-15-94339-72-4

Herb

HBIN009032HBIN014486HBIN038018

Npass

NPC120840NPC200752

Tcmid

260903536037456

Tcmsp

MOL002001MOL005191

Sym Map

SMIT04325SMIT06985SMIT22153

Pub Chem

151202

Tcmbank

TCMBANKIN054981TCMBANKIN059026

Etcm Ingredient

3-O-acetyloleanolic acidAcetyl oleanolic acid

Itcmdb Generated

ITX-INGREDIENT-1D7FB3856EEEITX-INGREDIENT-6E8967554C4BITX-INGREDIENT-6F6DD2CC57C8ITX-INGREDIENT-CB313DBCA49EITX-INGREDIENT-D9A1093CD46D

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredients,Other ingredientsOther ingredients

In Ch I

InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23-,24+,25-,29-,30+,31+,32-/m0/s1

Mol Wt

498.7480000000004

Cas Id

4339-72-4

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(=O)O[H])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])OC(=O)C([H])([H])[H]CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C

Mol Log P

7.804400000000009

Version

v1,v2v2

In Ch Ikey

RIXNFYQZWDGQAE-DFHVBEEKSA-N

Ob Score

14.2445915214.24514.43414.4341096514.43411;14.244592

Suppress

Tcm Name

美商陆

Tcm Name2

MEI SHANG LU

Mol2 Path

/TCM_database/2003_3d_all/139.mol2

Reference

Num Hdonors

Tcm Name En

American Pokeweed

Drug Likeness

0.311

Num Hacceptors

Isomeric Smiles

CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)C

Molecule Weight

498.82

Canonical Smiles

CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C

Herb Alias Names

4339-72-4Oleanolic acid 3-acetateAcetyl oleanolic acid3-?O-?Acetyloleanolic acid(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-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(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-acetoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acidOlean-12-en-28-oic acid, 3-(acetyloxy)-, (3beta)-(4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-10-(ACETYLOXY)-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,7,8,8A,10,11,12,12B,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACIDMFCD09752429

Molecular Weight

498.370

Molecular Weight

498.74

Molecule Formula

C32H50O4

Molecular Formula

C32H50O4

Molecular Formula

C32H50O4

Molecular Formula

C32H50O4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.5080.888

Quantitative Estimate Of Drug Likeness（Qed）

0.3110.313