Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Target: 2Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24663
- Core Entity Id
- 30607
- Source Entity Count
- 1
- Preferred Name
- Linalyl benzoate
- Name En
- Pubchem Id
- 31353
- Smiles Canonical
- CC(=CCCC(C)(C=C)OC(=O)C1=CC=CC=C1)C
- Molecular Formula
- C17H22O2
- Molecular Weight
- 258.3610
- Inchikey
- BTJXBZZBBNNTOV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H22O2/c1-5-17(4,13-9-10-14(2)3)19-16(18)15-11-7-6-8-12-15/h5-8,10-12H,1,9,13H2,2-4H3
- Isomeric Smiles
- CC(=CCCC(C)(C=C)OC(=O)C1=CC=CC=C1)C
- Cas Id
- Ob Score
- Mol Logp
- 4.5345
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Linalyl Benzoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Linalyl benzoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Linalyl benzoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Linalyl benzoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
linalyl benzoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,6-Octadien-3-ol, 3,7-dimethyl-, 3-benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
1,6-Octadien-3-ol, 3,7-dimethyl-, 3-benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6-Octadien-3-ol, 3,7-dimethyl-, benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6-Octadien-3-ol, 3,7-dimethyl-, benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
126-64-7
Role
alias
Source
HERB_v2
Preferred
No
Name
126-64-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-dimethylocta-1,6-dien-3-yl benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7-dimethylocta-1,6-dien-3-yl benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
BENZOIC ACID, LINALYL ESTER
Role
alias
Source
itcmdb_public
Preferred
No
Name
BENZOIC ACID, LINALYL ESTER
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid linalool ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid linalool ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 2638
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 2638
Role
alias
Source
HERB_v2
Preferred
No
Name
Linalol benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linalol benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Linalool, benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linalool, benzoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,6-Octadien-3-ol, 3,7-dimethyl-, 3-benzoate1,6-Octadien-3-ol, 3,7-dimethyl-, benzoate126-64-73,7-dimethylocta-1,6-dien-3-yl benzoateBENZOIC ACID, LINALYL ESTERBenzoic acid linalool esterFEMA No. 2638Linalol benzoateLinalool, benzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033276
Npass
NPC325497
Tcmid
12845
Sym Map
SMIT25066
Pub Chem
31353
Tcmbank
TCMBANKIN007066
Etcm Ingredient
Linalyl benzoate
Itcmdb Generated
ITX-INGREDIENT-2BD9219C4F48ITX-INGREDIENT-AD7481DE5B05
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H22O2/c1-5-17(4,13-9-10-14(2)3)19-16(18)15-11-7-6-8-12-15/h5-8,10-12H,1,9,13H2,2-4H3
Mol Wt
258.361
Smiles
CC(=CCCC(C)(C=C)OC(=O)C1=CC=CC=C1)C
Mol Log P
4.534500000000004
Version
v2
In Ch Ikey
BTJXBZZBBNNTOV-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.553
Num Hacceptors
2
Isomeric Smiles
CC(=CCCC(C)(C=C)OC(=O)C1=CC=CC=C1)C
Canonical Smiles
CC(=CCCC(C)(C=C)OC(=O)C1=CC=CC=C1)C
Herb Alias Names
126-64-7Linalool, benzoateLinalol benzoateBenzoic acid linalool ester3,7-dimethylocta-1,6-dien-3-yl benzoateBENZOIC ACID, LINALYL ESTERFEMA No. 26381,6-Octadien-3-ol, 3,7-dimethyl-, 3-benzoate1,6-Octadien-3-ol, 3,7-dimethyl-, benzoate
Molecular Weight
258.160
Molecular Weight
258.35 g/mol
Molecular Formula
C17H22O2
Molecular Formula
C17H22O2
Molecular Formula
C17H22O2
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.011
Quantitative Estimate Of Drug Likeness（Qed）
0.553