Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5198
- Core Entity Id
- 8965
- Source Entity Count
- 1
- Preferred Name
- [(3r)-3,7-dimethyloct-6-enyl] butanoate
- Name En
- [(3R)-3,7-Dimethyloct-6-enyl] butanoate
- Pubchem Id
- 23616651
- Smiles Canonical
- CCCC(=O)OCCC(C)CCC=C(C)C
- Molecular Formula
- C14H26O2
- Molecular Weight
- 226.3600
- Inchikey
- XQPZQXTWYZAXAK-CYBMUJFWSA-N
- Inchi
- InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3/t13-/m1/s1
- Isomeric Smiles
- CCCC(=O)OCC[C@H](C)CCC=C(C)C
- Cas Id
- 141-16-2
- Ob Score
- 21.0305
- Mol Logp
- 4.1023
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.4600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
[(3R)-3,7-Dimethyloct-6-Enyl] Butanoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
[(3R)-3,7-Dimethyloct-6-Enyl] Butanoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(3R)-3,7-dimethyloct-6-enyl] butanoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(3R)-3,7-dimethyloct-6-enyl] butanoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
[(3r)-3,7-dimethyloct-6-enyl] butanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
[(3r)-3,7-dimethyloct-6-enyl] butanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(R)-3,7-Dimethyloct-6-enyl butyrate
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-3,7-Dimethyloct-6-enyl butyrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
93919-89-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
93919-89-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanoic acid, 3,7-dimethyl-6-octenyl ester, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanoic acid, 3,7-dimethyl-6-octenyl ester, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301231362
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301231362
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 300-074-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 300-074-7
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00092149
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00092149
Role
alias
Source
itcmdb_public
Preferred
No
Name
XQPZQXTWYZAXAK-CYBMUJFWSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
XQPZQXTWYZAXAK-CYBMUJFWSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
butanoic acid [(3R)-3,7-dimethyloct-6-enyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
butyric acid [(3R)-3,7-dimethyloct-6-enyl] ester
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(R)-3,7-Dimethyloct-6-enyl butyrate93919-89-2Butanoic acid, 3,7-dimethyl-6-octenyl ester, (R)-DTXSID301231362EINECS 300-074-7NS00092149XQPZQXTWYZAXAK-CYBMUJFWSA-Nbutanoic acid [(3R)-3,7-dimethyloct-6-enyl] esterbutyric acid [(3R)-3,7-dimethyloct-6-enyl] ester
Cross References
Trusted external identifiers retained for this final record.
Cas
141-16-2
Herb
HBIN009500
Npass
NPC201529
Tcmsp
MOL002456
Sym Map
SMIT04686
Pub Chem
23616651
Tcmbank
TCMBANKIN019586
Etcm Ingredient
[(3R)-3,7-dimethyloct-6-enyl] butanoate
Itcmdb Generated
ITX-INGREDIENT-FCFDD6C8F6ED
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3/t13-/m1/s1
Mol Wt
226.36
Cas Id
141-16-2
Mol Log P
4.102300000000004
Version
v1,v2
In Ch Ikey
XQPZQXTWYZAXAK-CYBMUJFWSA-N
Ob Score
21.03051921.0305194621.031
Suppress
0
Num Hdonors
0
Drug Likeness
0.46
Num Hacceptors
2
Isomeric Smiles
CCCC(=O)OCC[C@H](C)CCC=C(C)C
Molecule Weight
226.4
Canonical Smiles
CCCC(=O)OCCC(C)CCC=C(C)C
Herb Alias Names
(R)-3,7-Dimethyloct-6-enyl butyrate93919-89-2EINECS 300-074-7XQPZQXTWYZAXAK-CYBMUJFWSA-NDTXSID301231362NS00092149Butanoic acid, 3,7-dimethyl-6-octenyl ester, (R)-
Molecular Weight
226.190
Molecular Weight
226.35
Molecular Formula
C14H26O2
Molecular Formula
C14H26O2
Molecular Formula
C14H26O2
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.031
Quantitative Estimate Of Drug Likeness（Qed）
0.460