Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37307
- Core Entity Id
- 44673
- Source Entity Count
- 1
- Preferred Name
- (z,z)-1-acetoxy-2-hydroxy-4-oxo-heneicosa-12,15-diene
- Name En
- Pubchem Id
- 5283266
- Smiles Canonical
- CCCCCC=CCC=CCCCCCCCC(=O)CC(COC(=O)C)O
- Molecular Formula
- C23H40O4
- Molecular Weight
- 380.5690
- Inchikey
- IBDVBNUJEGRVQN-NQLNTKRDSA-N
- Inchi
- InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h7-8,10-11,23,26H,3-6,9,12-20H2,1-2H3/b8-7-,11-10-
- Isomeric Smiles
- CCCCC/C=C\C/C=C\CCCCCCCC(=O)CC(COC(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 5.6831
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 18
- Drug Likeness
- 0.1890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(Z,Z)-1-Acetoxy-2-hydroxy-4-oxo-heneicosa-12,15-diene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(z,z)-1-acetoxy-2-hydroxy-4-oxo-heneicosa-12,15-diene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(z,z)-1-acetoxy-2-hydroxy-4-oxo-heneicosa-12,15-diene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(z,z)-1-acetoxy-2-hydroxy-4-oxo-heneicosa-12,15-diene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(Z,Z)-1-(acetoxy)-2-hydroxy-12,15-heneicosadien-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z,Z)-1-(acetoxy)-2-hydroxy-12,15-heneicosadien-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z,Z)-1-Acetyloxy-2-hydroxy-12,15-heneicosadien-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z,Z)-1-Acetyloxy-2-hydroxy-12,15-heneicosadien-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Acetyloxy-2-hydroxy-12,15-heneicosadien-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Acetyloxy-2-hydroxy-12,15-heneicosadien-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-acetoxy-2-hydroxy-12Z,15Z-heneicosadien-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-acetoxy-2-hydroxy-12Z,15Z-heneicosadien-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-acetoxy-2-hydroxy-heneicosa-12Z,15Z-dien-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-acetoxy-2-hydroxy-heneicosa-12Z,15Z-dien-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
12,15-Heneicosadien-4-one, 1-(acetyloxy)-2-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
12,15-Heneicosadien-4-one, 1-(acetyloxy)-2-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
60640-59-7
Role
alias
Source
HERB_v2
Preferred
No
Name
60640-59-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Persin
Role
alias
Source
HERB_v2
Preferred
No
Name
Persin
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL897833
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL897833
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dienyl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dienyl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(Z,Z)-1-(acetoxy)-2-hydroxy-12,15-heneicosadien-4-one(Z,Z)-1-Acetyloxy-2-hydroxy-12,15-heneicosadien-4-one1-Acetyloxy-2-hydroxy-12,15-heneicosadien-4-one1-acetoxy-2-hydroxy-12Z,15Z-heneicosadien-4-one1-acetoxy-2-hydroxy-heneicosa-12Z,15Z-dien-4-one12,15-Heneicosadien-4-one, 1-(acetyloxy)-2-hydroxy-60640-59-7PersinSCHEMBL897833[(12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dienyl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN049082
Tcmid
233
Pub Chem
5283266
Tcmbank
TCMBANKIN038594
Etcm Ingredient
(Z,Z)-1-Acetoxy-2-hydroxy-4-oxo-heneicosa-12,15-diene
Itcmdb Generated
ITX-INGREDIENT-4E428F5C7057
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h7-8,10-11,23,26H,3-6,9,12-20H2,1-2H3/b8-7-,11-10-
Mol Wt
380.5690000000001
Smiles
CCCCCC=CCC=CCCCCCCCC(=O)CC(COC(=O)C)O
Mol Log P
5.683100000000007
In Ch Ikey
IBDVBNUJEGRVQN-NQLNTKRDSA-N
Mol2 Path
/TCM_database/2007_3d_all/00233.mol2
Reference
3953
Num Hdonors
1
Drug Likeness
0.189
Num Hacceptors
4
Isomeric Smiles
CCCCC/C=C\C/C=C\CCCCCCCC(=O)CC(COC(=O)C)O
Canonical Smiles
CCCCCC=CCC=CCCCCCCCC(=O)CC(COC(=O)C)O
Herb Alias Names
Persin60640-59-7[(12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dienyl] acetate1-Acetyloxy-2-hydroxy-12,15-heneicosadien-4-one(Z,Z)-1-Acetyloxy-2-hydroxy-12,15-heneicosadien-4-one1-acetoxy-2-hydroxy-12Z,15Z-heneicosadien-4-one1-acetoxy-2-hydroxy-heneicosa-12Z,15Z-dien-4-one12,15-Heneicosadien-4-one, 1-(acetyloxy)-2-hydroxy-(Z,Z)-1-(acetoxy)-2-hydroxy-12,15-heneicosadien-4-oneSCHEMBL897833
Molecular Weight
380.290
Molecular Weight
380.6 g/mol
Molecular Formula
C23H40O4
Molecular Formula
C23H40O4
Molecular Formula
C23H40O4
Num Rotatable Bonds
18
Fda Maximum Daily Dose (Fdamdd)
0.031
Quantitative Estimate Of Drug Likeness（Qed）
0.189