Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Target: 11Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22834
- Core Entity Id
- 28565
- Source Entity Count
- 1
- Preferred Name
- Isophytol
- Name En
- Pubchem Id
- 10453
- Smiles Canonical
- CC(C)CCCC(C)CCCC(C)CCCC(C)(C=C)O
- Molecular Formula
- C20H40O
- Molecular Weight
- 296.5390
- Inchikey
- KEVYVLWNCKMXJX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H40O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,17-19,21H,1,8-16H2,2-6H3
- Isomeric Smiles
- CC(C)CCCC(C)CCCC(C)CCCC(C)(C=C)O
- Cas Id
- 505-32-8
- Ob Score
- 7.1950
- Mol Logp
- 6.3625
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.3920
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isophytol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isophytol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isophytol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isophytol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isophytol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isophytol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-Hexadecen-3-ol, 3,7,11,15-tetramethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hexadecen-3-ol, 3,7,11,15-tetramethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,10,14-Tetramethylhexadec-15-en-14-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,10,14-Tetramethylhexadec-15-en-14-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7,11,15-Tetramethyl-1-hexadecen-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7,11,15-Tetramethyl-1-hexadecen-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7,11,15-Tetramethylhexadec-1-en-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7,11,15-Tetramethylhexadec-1-en-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7,11,15-tetramethyl-1-hexadecen-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
505-32-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
505-32-8
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 208-008-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 208-008-8
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 5673
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 5673
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 93744
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 93744
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-A831ZI6VIM
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-A831ZI6VIM
Role
alias
Source
itcmdb_public
Preferred
No
Name
isophytol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Hexadecen-3-ol, 3,7,11,15-tetramethyl-2,6,10,14-Tetramethylhexadec-15-en-14-ol3,7,11,15-Tetramethyl-1-hexadecen-3-ol3,7,11,15-Tetramethylhexadec-1-en-3-ol505-32-8EINECS 208-008-8HSDB 5673NSC 93744UNII-A831ZI6VIM
Cross References
Trusted external identifiers retained for this final record.
Cas
505-32-8
Herb
HBIN031025
Npass
NPC131623
Tcmid
32453
Tcmsp
MOL004458MOL007190
Sym Map
SMIT06379
Pub Chem
10453
Tcmbank
TCMBANKIN016784
Etcm Ingredient
Isophytol
Itcmdb Generated
ITX-INGREDIENT-B8402050BC22
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H40O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,17-19,21H,1,8-16H2,2-6H3
Mol Wt
296.539
Cas Id
505-32-8
Smiles
CC(C)CCCC(C)CCCC(C)CCCC(C)(C=C)O
Mol Log P
6.362500000000008
Version
v1,v2
In Ch Ikey
KEVYVLWNCKMXJX-UHFFFAOYSA-N
Ob Score
7.1957.1950867.195086178
Suppress
0
Num Hdonors
1
Drug Likeness
0.392
Num Hacceptors
1
Isomeric Smiles
CC(C)CCCC(C)CCCC(C)CCCC(C)(C=C)O
Molecule Weight
296.6
Canonical Smiles
CC(C)CCCC(C)CCCC(C)CCCC(C)(C=C)O
Herb Alias Names
505-32-83,7,11,15-Tetramethylhexadec-1-en-3-ol3,7,11,15-Tetramethyl-1-hexadecen-3-ol1-Hexadecen-3-ol, 3,7,11,15-tetramethyl-NSC 937442,6,10,14-Tetramethylhexadec-15-en-14-olHSDB 5673UNII-A831ZI6VIMEINECS 208-008-8
Molecular Weight
296.310
Molecular Weight
296.53
Molecular Formula
C20H40O
Molecular Formula
C20H40O
Molecular Formula
C20H40O
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.021
Quantitative Estimate Of Drug Likeness（Qed）
0.392