Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38558
- Core Entity Id
- 65846
- Source Entity Count
- 1
- Preferred Name
- 1,4-epoxy-16-hydroxyheneicos-1,3,12,14-tetraene
- Name En
- Pubchem Id
- 56634190
- Smiles Canonical
- CCCCCC(C=CC=CCCCCCCCC1=CC=CO1)O
- Molecular Formula
- C21H34O2
- Molecular Weight
- 318.5010
- Inchikey
- BJWDPOVZXYPCQL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H34O2/c1-2-3-11-15-20(22)16-12-9-7-5-4-6-8-10-13-17-21-18-14-19-23-21/h7,9,12,14,16,18-20,22H,2-6,8,10-11,13,15,17H2,1H3
- Isomeric Smiles
- CCCCCC(C=CC=CCCCCCCCC1=CC=CO1)O
- Cas Id
- Ob Score
- Mol Logp
- 6.2163
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.3260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,4-Epoxy-16-hydroxyheneicos-1,3,12,14-tetraene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,4-epoxy-16-hydroxyheneicos-1,3,12,14-tetraene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,4-epoxy-16-hydroxyheneicos-1,3,12,14-tetraene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,4-epoxy-16-hydroxyheneicos-1,3,12,14-tetraene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
17-(uran-2-yl)heptadeca-7,9-dien-6-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
17-(uran-2-yl)heptadeca-7,9-dien-6-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228941
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228941
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
17-(uran-2-yl)heptadeca-7,9-dien-6-olCHEBI:228941
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001455
Npass
NPC74740
Tcmid
7117
Pub Chem
56634190
Tcmbank
TCMBANKIN019420
Etcm Ingredient
1,4-Epoxy-16-hydroxyheneicos-1,3,12,14-tetraene
Itcmdb Generated
ITX-INGREDIENT-071AB3194DF7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H34O2/c1-2-3-11-15-20(22)16-12-9-7-5-4-6-8-10-13-17-21-18-14-19-23-21/h7,9,12,14,16,18-20,22H,2-6,8,10-11,13,15,17H2,1H3
Mol Wt
318.5009999999999
Smiles
CCCCCC(C=CC=CCCCCCCCC1=CC=CO1)O
Mol Log P
6.216300000000007
In Ch Ikey
BJWDPOVZXYPCQL-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.326
Num Hacceptors
2
Isomeric Smiles
CCCCCC(C=CC=CCCCCCCCC1=CC=CO1)O
Canonical Smiles
CCCCCC(C=CC=CCCCCCCCC1=CC=CO1)O
Herb Alias Names
CHEBI:22894117-(uran-2-yl)heptadeca-7,9-dien-6-ol
Molecular Weight
318.260
Molecular Formula
C21H34O2
Molecular Formula
C21H34O2
Molecular Formula
C21H34O2
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.395
Quantitative Estimate Of Drug Likeness（Qed）
0.326