Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 2Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18714
- Core Entity Id
- 23979
- Source Entity Count
- 1
- Preferred Name
- Ethyl geranate
- Name En
- Pubchem Id
- 5317247
- Smiles Canonical
- CCOC(=O)C=C(C)CCC=C(C)C
- Molecular Formula
- C12H20O2
- Molecular Weight
- 196.2900
- Inchikey
- ZPKNTCZTABQJPS-PKNBQFBNSA-N
- Inchi
- InChI=1S/C12H20O2/c1-5-14-12(13)9-11(4)8-6-7-10(2)3/h7,9H,5-6,8H2,1-4H3/b11-9+
- Isomeric Smiles
- CCOC(=O)/C=C(\C)/CCC=C(C)C
- Cas Id
- 13058-12-3
- Ob Score
- 64.0678
- Mol Logp
- 3.2422
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ethyl Geranate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ethyl Geranate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ethyl geranate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ethyl geranate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ethyl geranate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ethyl geranate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
芸香草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUN XIANG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Remote Lemongrass
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-3,7-Dimethyl-2,6-octadienoic acid, ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3,7-Dimethyl-2,6-octadienoic acid, ethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
32659-21-5
Role
alias
Source
HERB_v2
Preferred
No
Name
32659-21-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
E-Ethyl geranate
Role
alias
Source
itcmdb_public
Preferred
No
Name
E-Ethyl geranate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl (E)-3,7-dimethylocta-2,6-dienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl (E)-3,7-dimethylocta-2,6-dienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl 3,7-dimethyl-2,6-octadienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl 3,7-dimethyl-2,6-octadienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
ethyl (2E)-3,7-dimethylocta-2,6-dienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
ethyl (2E)-3,7-dimethylocta-2,6-dienoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
芸香草YUN XIANG CAORemote Lemongrass(E)-3,7-Dimethyl-2,6-octadienoic acid, ethyl ester2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester, (2E)-2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester, (E)-32659-21-5E-Ethyl geranateEthyl (E)-3,7-dimethylocta-2,6-dienoateEthyl 3,7-dimethyl-2,6-octadienoateethyl (2E)-3,7-dimethylocta-2,6-dienoate
Cross References
Trusted external identifiers retained for this final record.
Cas
13058-12-3
Herb
HBIN025921
Npass
NPC226527
Tcmid
7441
Tcmsp
MOL004665
Sym Map
SMIT06547
Pub Chem
5317247
Tcmbank
TCMBANKIN038085
Etcm Ingredient
Ethyl geranate
Itcmdb Generated
ITX-INGREDIENT-5571453780BEITX-INGREDIENT-DB8324D7289D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H20O2/c1-5-14-12(13)9-11(4)8-6-7-10(2)3/h7,9H,5-6,8H2,1-4H3/b11-9+
Mol Wt
196.29
Cas Id
13058-12-3
Mol Log P
3.242200000000002
Version
v1,v2
In Ch Ikey
ZPKNTCZTABQJPS-PKNBQFBNSA-N
Ob Score
64.0678278664.068
Suppress
0
Tcm Name
芸香草
Tcm Name2
YUN XIANG CAO
Mol2 Path
/TCM_database/2007_3d_all/07442.mol2
Reference
6
Num Hdonors
0
Tcm Name En
Remote Lemongrass
Drug Likeness
0.383
Num Hacceptors
2
Isomeric Smiles
CCOC(=O)/C=C(\C)/CCC=C(C)C
Molecule Weight
196.32
Canonical Smiles
CCOC(=O)C=C(C)CCC=C(C)C
Herb Alias Names
32659-21-5Ethyl (E)-3,7-dimethylocta-2,6-dienoate2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester, (E)-(E)-3,7-Dimethyl-2,6-octadienoic acid, ethyl ester2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester, (2E)-Ethyl 3,7-dimethyl-2,6-octadienoate2,6-Octadienoic acid, 3,7-dimethyl-, ethyl esterethyl (2E)-3,7-dimethylocta-2,6-dienoateE-Ethyl geranate
Molecular Weight
196.150
Molecular Formula
C12H20O2
Molecular Formula
C12H20O2
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.032
Quantitative Estimate Of Drug Likeness（Qed）
0.383