Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 5Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5288
- Core Entity Id
- 9065
- Source Entity Count
- 1
- Preferred Name
- (3s)-3,7-dimethyloct-6-enoic acid
- Name En
- Pubchem Id
- 6999955
- Smiles Canonical
- CC(CCC=C(C)C)CC(=O)O
- Molecular Formula
- C10H18O2
- Molecular Weight
- 170.2520
- Inchikey
- GJWSUKYXUMVMGX-VIFPVBQESA-N
- Inchi
- InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)/t9-/m0/s1
- Isomeric Smiles
- C[C@@H](CCC=C(C)C)CC(=O)O
- Cas Id
- 502-47-6
- Ob Score
- 51.4480
- Mol Logp
- 2.8436
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3S)-3,7-Dimethyloct-6-Enoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3S)-3,7-Dimethyloct-6-Enoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3S)-3,7-dimethyloct-6-enoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3S)-3,7-dimethyloct-6-enoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3s)-3,7-dimethyloct-6-enoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3s)-3,7-dimethyloct-6-enoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-Citronellate
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Citronellate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-citronellic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-citronellic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-(-)-3,7-Dimethyl-6-octenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-(-)-3,7-Dimethyl-6-octenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-(-)-Citronellic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-(−)-3,7-Dimethyl-6-octenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-(−)-Citronellic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-3,7-Dimethyloct-6-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-3,7-Dimethyloct-6-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(s)-citronellic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2111-53-7
Role
alias
Source
HERB_v2
Preferred
No
Name
2111-53-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
364428_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
6-Octenoic acid, 3,7-dimethyl-, (3S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Octenoic acid, 3,7-dimethyl-, (3S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:144575
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:144575
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Citronellate(-)-citronellic acid(S)-(-)-3,7-Dimethyl-6-octenoic acid(S)-(-)-Citronellic acid(S)-(−)-3,7-Dimethyl-6-octenoic acid(S)-(−)-Citronellic acid(S)-3,7-Dimethyloct-6-enoic acid(s)-citronellic acid2111-53-7364428_ALDRICH6-Octenoic acid, 3,7-dimethyl-, (3S)-CHEBI:144575
Cross References
Trusted external identifiers retained for this final record.
Cas
502-47-6
Herb
HBIN009596
Tcmsp
MOL005078
Sym Map
SMIT06889
Pub Chem
6999955
Tcmbank
TCMBANKIN019509
Etcm Ingredient
(3S)-3,7-dimethyloct-6-enoic acid
Itcmdb Generated
ITX-INGREDIENT-28A51A1AA831
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)/t9-/m0/s1
Mol Wt
170.252
Cas Id
502-47-6
Smiles
CC(CCC=C(C)C)CC(=O)O
Mol Log P
2.8436
Version
v1,v2
In Ch Ikey
GJWSUKYXUMVMGX-VIFPVBQESA-N
Ob Score
51.44851.44817851.4481781
Suppress
0
Num Hdonors
1
Drug Likeness
0.644
Num Hacceptors
1
Isomeric Smiles
C[C@@H](CCC=C(C)C)CC(=O)O
Molecule Weight
170.28
Canonical Smiles
CC(CCC=C(C)C)CC(=O)O
Herb Alias Names
(S)-(-)-Citronellic acid2111-53-7(S)-(-)-3,7-Dimethyl-6-octenoic acid(s)-citronellic acidCHEBI:144575(S)-3,7-Dimethyloct-6-enoic acid6-Octenoic acid, 3,7-dimethyl-, (3S)-(-)-Citronellate(-)-citronellic acid
Molecular Weight
170.130
Molecular Weight
170.25
Molecular Formula
C10H18O2
Molecular Formula
C10H18O2
Molecular Formula
C10H18O2
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.021
Quantitative Estimate Of Drug Likeness（Qed）
0.644