Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 10Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1603
- Core Entity Id
- 4971
- Source Entity Count
- 1
- Preferred Name
- Linalyl anthranilate
- Name En
- Pubchem Id
- 23535
- Smiles Canonical
- CC(=CCCC(C)(C=C)OC(=O)C1=CC=CC=C1N)C
- Molecular Formula
- C17H23NO2
- Molecular Weight
- 273.3760
- Inchikey
- WHIJSULEEDNKPD-KRWDZBQOSA-N
- Inchi
- InChI=1S/C17H23NO2/c1-5-17(4,12-8-9-13(2)3)20-16(19)14-10-6-7-11-15(14)18/h5-7,9-11H,1,8,12,18H2,2-4H3
- Isomeric Smiles
- CC(=CCCC(C)(C=C)OC(=O)C1=CC=CC=C1N)C
- Cas Id
- 7149-26-0
- Ob Score
- 64.9187
- Mol Logp
- 4.1167
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Aminobenzoate-3,7-Dimethyl-1,6-Octadien-3-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Linalyl Anthranilate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Aminobenzoate-3,7-Dimethyl-1,6-Octadien-3-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-aminobenzoate-3,7-dimethyl-1,6-octadien-3-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-aminobenzoate-3,7-dimethyl-1,6-octadien-3-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-aminobenzoate-3,7-dimethyl-1,6-octadien-3-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-aminobenzoate-3,7-dimethyl-1,6-octadien-3-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Linalyl Anthranilate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Linalyl anthranilate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Linalyl anthranilate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
linalyl anthranilate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
linalyl anthranilate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,5-Dimethyl-1-vinyl-4-hexen-1-yl o-aminobenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5-Dimethyl-1-vinyl-4-hexen-1-yl o-aminobenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6-Octadien-3-ol, 3,7-dimethyl-, 2-aminobenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6-Octadien-3-ol, 3,7-dimethyl-, 2-aminobenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
1,6-Octadien-3-ol, 3,7-dimethyl-, 2-aminobenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-Dimethyl-1,6-octadien-3-yl 2-aminobenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-Dimethyl-1,6-octadien-3-yl 2-aminobenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7-dimethylocta-1,6-dien-3-yl 2-aminobenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-dimethylocta-1,6-dien-3-yl 2-aminobenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
7149-26-0
Role
alias
Source
HERB_v2
Preferred
No
Name
7149-26-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anthranilic acid, linalyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anthranilic acid, linalyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 2637
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 2637
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linalyl 2-aminobenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linalyl 2-aminobenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Linalyl O-aminobenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linalyl O-aminobenzoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Aminobenzoate-3,7-Dimethyl-1,6-Octadien-3-Ol1,5-Dimethyl-1-vinyl-4-hexen-1-yl o-aminobenzoate1,6-Octadien-3-ol, 3,7-dimethyl-, 2-aminobenzoate3,7-Dimethyl-1,6-octadien-3-yl 2-aminobenzoate3,7-dimethylocta-1,6-dien-3-yl 2-aminobenzoate7149-26-0Anthranilic acid, linalyl esterFEMA No. 2637Linalyl 2-aminobenzoateLinalyl O-aminobenzoate
Cross References
Trusted external identifiers retained for this final record.
Cas
7149-26-0
Herb
HBIN005316HBIN033275
Npass
NPC122235
Tcmsp
MOL009450MOL012866
Sym Map
SMIT10577SMIT13592
Pub Chem
2353576969199
Tcmbank
TCMBANKIN003543TCMBANKIN013671
Etcm Ingredient
2-aminobenzoate-3,7-dimethyl-1,6-octadien-3-ollinalyl anthranilate
Itcmdb Generated
ITX-INGREDIENT-D3EA825D9B25ITX-INGREDIENT-F1D456F75475
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H23NO2/c1-5-17(4,12-8-9-13(2)3)20-16(19)14-10-6-7-11-15(14)18/h5-7,9-11H,1,8,12,18H2,2-4H3InChI=1S/C17H23NO2/c1-5-17(4,12-8-9-13(2)3)20-16(19)14-10-6-7-11-15(14)18/h5-7,9-11H,1,8,12,18H2,2-4H3/t17-/m0/s1
Mol Wt
273.376
Cas Id
7149-26-0
Smiles
CC(=CCCC(C)(C=C)OC(=O)C1=CC=CC=C1N)C
Mol Log P
4.116700000000002
Version
v1,v2
In Ch Ikey
WHIJSULEEDNKPD-KRWDZBQOSA-NWHIJSULEEDNKPD-UHFFFAOYSA-N
Ob Score
64.9187277364.91872864.919
Suppress
0
Num Hdonors
1
Drug Likeness
0.482
Num Hacceptors
3
Isomeric Smiles
CC(=CCCC(C)(C=C)OC(=O)C1=CC=CC=C1N)CCC(=CCC[C@](C)(C=C)OC(=O)C1=CC=CC=C1N)C
Molecule Weight
273.41
Canonical Smiles
CC(=CCCC(C)(C=C)OC(=O)C1=CC=CC=C1N)C
Molecular Weight
273.170
Molecular Weight
273.37
Molecular Formula
C17H23NO2
Molecular Formula
C17H23NO2
Molecular Formula
C17H23NO2
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.0190.066
Quantitative Estimate Of Drug Likeness（Qed）
0.482