Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3776
- Core Entity Id
- 7383
- Source Entity Count
- 1
- Preferred Name
- 3-acetyl oleanolic acid
- Name En
- Pubchem Id
- 619165
- Smiles Canonical
- CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C
- Molecular Formula
- C32H50O4
- Molecular Weight
- 498.7480
- Inchikey
- RIXNFYQZWDGQAE-UHFFFAOYSA-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)
- Isomeric Smiles
- CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C
- Cas Id
- Ob Score
- 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-Acetyl Oleanolic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-Acetyl oleanolic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-acetyl oleanolic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-acetyl oleanolic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
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
No
Name
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
No
Name
3-(Acetyloxy)olean-12-en-28-oic acid, (3.beta.)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(Acetyloxy)olean-12-en-28-oic acid, (3.beta.)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Acetyloleanolic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Acetyloleanolic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3.beta.-Acetyloleanolic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3.beta.-Acetyloleanolic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetyloleanolic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetyloleanolic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-Acetyloleanolic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Acetyloleanolic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oleanolic acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Oleanolic acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oleanolic acid 3-O-acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Oleanolic acid 3-O-acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
RIXNFYQZWDGQAE-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
RIXNFYQZWDGQAE-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16175431
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16175431
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oleanolic acid acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
oleanolic acid acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
BSPBio_003218
Role
alias
Source
HERB_v2
Preferred
No
Name
KBioGR_001866
Role
alias
Source
HERB_v2
Preferred
No
Name
KBioSS_001237
Role
alias
Source
itcmdb_public
Preferred
No
Name
SpecPlus_000149
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum2_000293
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum3_001689
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum4_001423
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum5_000246
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum_000757
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
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 acid3-(Acetyloxy)olean-12-en-28-oic acid, (3.beta.)-3-Acetyloleanolic acid3.beta.-Acetyloleanolic acidAcetyloleanolic acidO-Acetyloleanolic acidOleanolic acetateOleanolic acid 3-O-acetateRIXNFYQZWDGQAE-UHFFFAOYSA-NSCHEMBL16175431Oleanolic acid acetateBSPBio_003218KBioGR_001866KBioSS_001237SpecPlus_000149Spectrum2_000293Spectrum3_001689Spectrum4_001423Spectrum5_000246Spectrum_000757
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007879HBIN037999
Npass
NPC4826
Tcmid
36786
Sym Map
SMIT21092
Tcm Id
2116
Pub Chem
6191656708573
Tcmbank
TCMBANKIN000954
Etcm Ingredient
3-Acetyl oleanolic acid
Itcmdb Generated
ITX-INGREDIENT-32A2B45D9059ITX-INGREDIENT-BC2D4532789A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other 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)
Mol Wt
498.7480000000004
Smiles
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
v2
In Ch Ikey
RIXNFYQZWDGQAE-UHFFFAOYSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.311
Num Hacceptors
3
Isomeric Smiles
CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C
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
3-Acetyloleanolic acidAcetyloleanolic acid10-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 acidOleanolic acetateO-Acetyloleanolic acidOleanolic acid 3-O-acetate3.beta.-Acetyloleanolic acidSCHEMBL16175431RIXNFYQZWDGQAE-UHFFFAOYSA-N3-(Acetyloxy)olean-12-en-28-oic acid, (3.beta.)-
Molecular Weight
498.370
Molecular Weight
498.7 g/mol
Molecular Formula
C32H50O4
Molecular Formula
C32H50O4
Molecular Formula
C32H50O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.888
Quantitative Estimate Of Drug Likeness（Qed）
0.311