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
- 39213
- Core Entity Id
- 71650
- Source Entity Count
- 1
- Preferred Name
- 1-acetoxy-2,4-dihydroxy-n-heptadeca-16-ene
- Name En
- Pubchem Id
- 3624980
- Smiles Canonical
- CC(=O)OCC(CC(CCCCCCCCCCCC=C)O)O
- Molecular Formula
- C19H36O4
- Molecular Weight
- 328.4930
- Inchikey
- NLBYRERHXBTBBR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h3,18-19,21-22H,1,4-16H2,2H3
- Isomeric Smiles
- CC(=O)OCC(CC(CCCCCCCCCCCC=C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.1385
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.2540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Acetoxy-2,4-dihydroxy-N-heptadeca-16-ene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-acetoxy-2,4-dihydroxy-n-heptadeca-16-ene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-acetoxy-2,4-dihydroxy-n-heptadeca-16-ene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-acetoxy-2,4-dihydroxy-n-heptadeca-16-ene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,4-dihydroxy-HDEAc
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-dihydroxy-HDEAc
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-dihydroxyheptadec-16-en-1-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-dihydroxyheptadec-16-en-1-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-dihydroxyheptadec-16-enyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-dihydroxyheptadec-16-enyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
24607-09-8
Role
alias
Source
HERB_v2
Preferred
No
Name
24607-09-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AVOCADENE ACETATE
Role
alias
Source
HERB_v2
Preferred
No
Name
AVOCADENE ACETATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Avocadene 1-acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Avocadene 1-acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Compound NP-012255
Role
alias
Source
HERB_v2
Preferred
No
Name
Compound NP-012255
Role
alias
Source
itcmdb_public
Preferred
No
Name
KBio2_007256
Role
alias
Source
HERB_v2
Preferred
No
Name
KBio2_007256
Role
alias
Source
itcmdb_public
Preferred
No
Name
KBioSS_002120
Role
alias
Source
HERB_v2
Preferred
No
Name
KBioSS_002120
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum_001640
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum_001640
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,4-dihydroxy-HDEAc2,4-dihydroxyheptadec-16-en-1-yl acetate2,4-dihydroxyheptadec-16-enyl acetate24607-09-8AVOCADENE ACETATEAvocadene 1-acetateCompound NP-012255KBio2_007256KBioSS_002120Spectrum_001640
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002236
Tcmid
166
Pub Chem
3624980
Tcmbank
TCMBANKIN043757
Etcm Ingredient
1-Acetoxy-2,4-dihydroxy-N-heptadeca-16-ene
Itcmdb Generated
ITX-INGREDIENT-49AF4D609154
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h3,18-19,21-22H,1,4-16H2,2H3
Mol Wt
328.493
Smiles
CC(=O)OCC(CC(CCCCCCCCCCCC=C)O)O
Mol Log P
4.138500000000005
In Ch Ikey
NLBYRERHXBTBBR-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/00166.mol2
Reference
3953
Num Hdonors
2
Drug Likeness
0.254
Num Hacceptors
4
Isomeric Smiles
CC(=O)OCC(CC(CCCCCCCCCCCC=C)O)O
Canonical Smiles
CC(=O)OCC(CC(CCCCCCCCCCCC=C)O)O
Herb Alias Names
Avocadene 1-acetate2,4-dihydroxyheptadec-16-enyl acetateAVOCADENE ACETATE24607-09-82,4-dihydroxyheptadec-16-en-1-yl acetateKBio2_007256Spectrum_0016402,4-dihydroxy-HDEAcCompound NP-012255KBioSS_002120
Molecular Weight
328.260
Molecular Weight
328.5 g/mol
Molecular Formula
C19H36O4
Molecular Formula
C19H36O4
Molecular Formula
C19H36O4
Num Rotatable Bonds
16
Fda Maximum Daily Dose (Fdamdd)
0.912
Quantitative Estimate Of Drug Likeness（Qed）
0.254