Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28372
- Core Entity Id
- 34721
- Source Entity Count
- 1
- Preferred Name
- Oleanoic acid
- Name En
- Pubchem Id
- 12358639
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)O)C
- Molecular Formula
- C30H48O3
- Molecular Weight
- 456.7110
- Inchikey
- MIJYXULNPSFWEK-LGSDIRQTSA-N
- Inchi
- InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20?,21?,22?,23-,27+,28-,29-,30+/m1/s1
- Isomeric Smiles
- C[C@]12CC[C@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 7.2336
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Oleanoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Oleanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Oleanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oleanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
oleanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
oleanoic,acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(4aS,6aS,6bR,10R,12aR)-10-hydroxy-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
(4aS,6aS,6bR,10R,12aR)-10-hydroxy-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
BSPBio_001686
Role
alias
Source
HERB_v2
Preferred
No
Name
BSPBio_001686
Role
alias
Source
itcmdb_public
Preferred
No
Name
KBioGR_001710
Role
alias
Source
itcmdb_public
Preferred
No
Name
KBioGR_001710
Role
alias
Source
HERB_v2
Preferred
No
Name
SpecPlus_000046
Role
alias
Source
HERB_v2
Preferred
No
Name
SpecPlus_000046
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum2_000351
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum2_000351
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum3_000103
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum3_000103
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum4_001385
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum4_001385
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum5_000090
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum5_000090
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum_000621
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum_000621
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
oleanoic,acid(4aS,6aS,6bR,10R,12aR)-10-hydroxy-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 acidBSPBio_001686KBioGR_001710SpecPlus_000046Spectrum2_000351Spectrum3_000103Spectrum4_001385Spectrum5_000090Spectrum_000621
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037938
Tcmid
33378
Sym Map
SMIT25806
Pub Chem
12358639485707
Tcmbank
TCMBANKIN020382
Etcm Ingredient
oleanoic,acid
Itcmdb Generated
ITX-INGREDIENT-B4E5480E18D7ITX-INGREDIENT-DA671840332D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20?,21?,22?,23-,27+,28-,29-,30+/m1/s1
Mol Wt
456.7110000000003
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)O)C
Mol Log P
7.233600000000009
Version
v2
In Ch Ikey
MIJYXULNPSFWEK-LGSDIRQTSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.409
Num Hacceptors
2
Isomeric Smiles
C[C@]12CC[C@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)O)C
Herb Alias Names
(4aS,6aS,6bR,10R,12aR)-10-hydroxy-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 acidSpectrum_000621SpecPlus_000046Spectrum2_000351Spectrum3_000103Spectrum4_001385Spectrum5_000090BSPBio_001686KBioGR_001710
Molecular Weight
440.370
Molecular Weight
456.7 g/mol
Molecular Formula
C30H48O2
Molecular Formula
C30H48O3
Molecular Formula
C30H48O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.705
Quantitative Estimate Of Drug Likeness（Qed）
0.417