IngredientID 5291
(3s,3ar)-5-isopropylidene-3,8-dimethyl-2,3,3a,4,6,7-hexahydro-1h-azulene
C15H24
Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5291
- Core Entity Id
- 9069
- Source Entity Count
- 1
- Preferred Name
- (3s,3ar)-5-isopropylidene-3,8-dimethyl-2,3,3a,4,6,7-hexahydro-1h-azulene
- Name En
- Pubchem Id
- 10932599
- Smiles Canonical
- CC1CCC2=C(CCC(=C(C)C)CC12)C
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3570
- Inchikey
- XUTBNOJXXIWRCB-SWLSCSKDSA-N
- Inchi
- InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12,15H,5-9H2,1-4H3/t12-,15+/m0/s1
- Isomeric Smiles
- C[C@H]1CCC2=C(CCC(=C(C)C)C[C@H]12)C
- Cas Id
- Ob Score
- 24.6610
- Mol Logp
- 4.8693
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3S,3Ar)-5-Isopropylidene-3,8-Dimethyl-2,3,3A,4,6,7-Hexahydro-1H-Azulene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3S,3Ar)-5-Isopropylidene-3,8-Dimethyl-2,3,3A,4,6,7-Hexahydro-1H-Azulene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3S,3aR)-5-isopropylidene-3,8-dimethyl-2,3,3a,4,6,7-hexahydro-1H-azulene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,3aR)-5-isopropylidene-3,8-dimethyl-2,3,3a,4,6,7-hexahydro-1H-azulene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3s,3ar)-5-isopropylidene-3,8-dimethyl-2,3,3a,4,6,7-hexahydro-1h-azulene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3s,3ar)-5-isopropylidene-3,8-dimethyl-2,3,3a,4,6,7-hexahydro-1h-azulene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3S,3aR)-3,8-dimethyl-5-propan-2-ylidene-2,3,3a,4,6,7-hexahydro-1H-azulene
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,3aR)-3,8-dimethyl-5-propan-2-ylidene-2,3,3a,4,6,7-hexahydro-1H-azulene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009601
Tcmsp
MOL011773
Sym Map
SMIT12626
Pub Chem
10932599
Tcmbank
TCMBANKIN011718
Etcm Ingredient
(3S,3aR)-5-isopropylidene-3,8-dimethyl-2,3,3a,4,6,7-hexahydro-1H-azulene
Itcmdb Generated
ITX-INGREDIENT-0D270C39D670
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12,15H,5-9H2,1-4H3/t12-,15+/m0/s1
Mol Wt
204.357
Mol Log P
4.869300000000004
Version
v1,v2
In Ch Ikey
XUTBNOJXXIWRCB-SWLSCSKDSA-N
Ob Score
24.66096124.6609612124.661
Suppress
0
Num Hdonors
0
Drug Likeness
0.494
Num Hacceptors
0
Isomeric Smiles
C[C@H]1CCC2=C(CCC(=C(C)C)C[C@H]12)C
Molecule Weight
204.39
Canonical Smiles
CC1CCC2=C(CCC(=C(C)C)CC12)C
Molecular Weight
204.190
Molecular Weight
204.39
Molecular Formula
C15H24
Molecular Formula
C15H24
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.034
Quantitative Estimate Of Drug Likeness（Qed）
0.494