Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39214
- Core Entity Id
- 71661
- Source Entity Count
- 1
- Preferred Name
- 1-acetoxy-2,4-dihydroxy-n-heptadeca-16-yne
- Name En
- Pubchem Id
- 3952079
- Smiles Canonical
- CC(=O)OCC(CC(CCCCCCCCCCCC#C)O)O
- Molecular Formula
- C19H34O4
- Molecular Weight
- 326.4770
- Inchikey
- JAKAZHIACKJNNB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h1,18-19,21-22H,4-16H2,2H3
- Isomeric Smiles
- CC(=O)OCC(CC(CCCCCCCCCCCC#C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.5857
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.2740
- 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-yne
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-Acetoxy-2,4-dihydroxy-N-heptadeca-16-yne
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-acetoxy-2,4-dihydroxy-n-heptadeca-16-yne
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-acetoxy-2,4-dihydroxy-n-heptadeca-16-yne
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
鳄梨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
E LI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
American Avocado
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2,4-dihydroxyheptadec-16-yn-1-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-dihydroxyheptadec-16-yn-1-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-dihydroxyheptadec-16-ynyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-dihydroxyheptadec-16-ynyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
AVOCADYNE ACETATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
AVOCADYNE ACETATE
Role
alias
Source
HERB_v2
Preferred
No
Name
Avocadyne 1-acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Avocadyne 1-acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
KBio2_007613
Role
alias
Source
itcmdb_public
Preferred
No
Name
KBio2_007613
Role
alias
Source
HERB_v2
Preferred
No
Name
SpecPlus_000235
Role
alias
Source
itcmdb_public
Preferred
No
Name
SpecPlus_000235
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum2_001721
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum2_001721
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum3_001069
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum3_001069
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum_000278
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum_000278
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum_001936
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum_001936
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
鳄梨E LIAmerican Avocado2,4-dihydroxyheptadec-16-yn-1-yl acetate2,4-dihydroxyheptadec-16-ynyl acetateAVOCADYNE ACETATEAvocadyne 1-acetateKBio2_007613SpecPlus_000235Spectrum2_001721Spectrum3_001069Spectrum_000278Spectrum_001936
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002237
Npass
NPC289979
Tcmid
167
Pub Chem
3952079
Tcmbank
TCMBANKIN042962
Etcm Ingredient
1-Acetoxy-2,4-dihydroxy-N-heptadeca-16-yne
Itcmdb Generated
ITX-INGREDIENT-4687E881E44C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h1,18-19,21-22H,4-16H2,2H3
Mol Wt
326.477
Mol Log P
3.585700000000004
In Ch Ikey
JAKAZHIACKJNNB-UHFFFAOYSA-N
Tcm Name
鳄梨
Tcm Name2
E LI
Mol2 Path
/TCM_database/2007_3d_all/00167.mol2
Reference
3953
Num Hdonors
2
Tcm Name En
American Avocado
Drug Likeness
0.274
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
Avocadyne 1-acetateAVOCADYNE ACETATE2,4-dihydroxyheptadec-16-yn-1-yl acetateKBio2_0076132,4-dihydroxyheptadec-16-ynyl acetateSpectrum_000278Spectrum_001936SpecPlus_000235Spectrum2_001721Spectrum3_001069
Molecular Weight
326.250
Molecular Weight
326.5 g/mol
Molecular Formula
C19H34O4
Molecular Formula
C19H34O4
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.927
Quantitative Estimate Of Drug Likeness（Qed）
0.274