Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10051
- Core Entity Id
- 14338
- Source Entity Count
- 1
- Preferred Name
- Aleuritic acid
- Name En
- Pubchem Id
- 222178
- Smiles Canonical
- C(CCCC(C(CCCCCCO)O)O)CCCC(=O)O
- Molecular Formula
- C16H32O5
- Molecular Weight
- 304.4270
- Inchikey
- MEHUJCGAYMDLEL-CABCVRRESA-N
- Inchi
- InChI=1S/C16H32O5/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)/t14-,15+/m1/s1
- Isomeric Smiles
- C(CCC[C@H]([C@H](CCCCCCO)O)O)CCCC(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.4663
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.3480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aleuritic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aleuritic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aleuritic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
aleuritic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(9R,10S)-9,10,16-trihydroxyhexadecanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(9R,10S)-9,10,16-trihydroxyhexadecanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
533-87-9
Role
alias
Source
HERB_v2
Preferred
No
Name
533-87-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,9,15-Trihydroxypentadecane-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
8,9,15-Trihydroxypentadecane-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4297023
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4297023
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-erythro-Aleuritic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-erythro-Aleuritic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecanoic acid, 9,10,16-trihydroxy-, (9R,10S)-rel-
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecanoic acid, 9,10,16-trihydroxy-, (9R,10S)-rel-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC7668
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC7668
Role
alias
Source
itcmdb_public
Preferred
No
Name
a-Aleuritic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
a-Aleuritic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
aleuriticacid
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Aleuritic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Aleuritic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(9R,10S)-9,10,16-trihydroxyhexadecanoic acid533-87-98,9,15-Trihydroxypentadecane-1-carboxylic acidCHEMBL4297023DL-erythro-Aleuritic acidHexadecanoic acid, 9,10,16-trihydroxy-, (9R,10S)-rel-NSC7668a-Aleuritic Acidaleuriticacidalpha-Aleuritic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015116
Tcmid
30574887
Pub Chem
2221787269318
Tcmbank
TCMBANKIN004775
Etcm Ingredient
Aleuritic acid
Itcmdb Generated
ITX-INGREDIENT-E4B856668BF4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H32O5/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)/t14-,15+/m1/s1
Mol Wt
304.427
Smiles
C(CCCC(C(CCCCCCO)O)O)CCCC(=O)O
Mol Log P
2.4663
In Ch Ikey
MEHUJCGAYMDLEL-CABCVRRESA-N
Num Hdonors
4
Drug Likeness
0.348
Num Hacceptors
4
Isomeric Smiles
C(CCC[C@H]([C@H](CCCCCCO)O)O)CCCC(=O)O
Canonical Smiles
C(CCCC(C(CCCCCCO)O)O)CCCC(=O)O
Herb Alias Names
533-87-9(9R,10S)-9,10,16-trihydroxyhexadecanoic acidalpha-Aleuritic acidDL-erythro-Aleuritic acidHexadecanoic acid, 9,10,16-trihydroxy-, (9R,10S)-rel-a-Aleuritic Acid8,9,15-Trihydroxypentadecane-1-carboxylic acidCHEMBL4297023NSC7668
Molecular Weight
304.220
Molecular Weight
304.42 g/mol
Molecular Formula
C16H32O5
Molecular Formula
C16H32O5
Molecular Formula
C16H32O5
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.016
Quantitative Estimate Of Drug Likeness（Qed）
0.348