Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9148
- Core Entity Id
- 13334
- Source Entity Count
- 1
- Preferred Name
- A-bourbonene
- Name En
- Pubchem Id
- 530816
- Smiles Canonical
- CC1=CCC2C1C3C2(CCC3C(C)C)C
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3570
- Inchikey
- FAIMMSRDTUMTQR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)13(12)14(11)15/h5,9,11-14H,6-8H2,1-4H3
- Isomeric Smiles
- CC1=CCC2C1C3C2(CCC3C(C)C)C
- Cas Id
- Ob Score
- 15.8630
- Mol Logp
- 4.2709
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
A-Bourbonene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
A-Bourbonene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
A-bourbonene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
A-bourbonene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-bourbonene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-bourbonene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
a-bourbonene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
a-bourbonene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
.alpha.-Bourbonene
Role
alias
Source
itcmdb_public
Preferred
No
Name
.alpha.-Bourbonene
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7-dimethyl-10-propan-2-yltricyclo[5.3.0.02,6]dec-3-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-dimethyl-10-propan-2-yltricyclo[5.3.0.02,6]dec-3-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
5208-58-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
5208-58-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:88649
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:88649
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q22162855
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q22162855
Role
alias
Source
HERB_v2
Preferred
No
Name
a-Bourbonene
Role
alias
Source
itcmdb_public
Preferred
No
Name
a-Bourbonene
Role
alias
Source
HERB_v2
Preferred
No
Name
a-cis-Bergamotene
Role
alias
Source
HERB_v2
Preferred
No
Name
a-cis-Bergamotene
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Alpha-bourbonene.alpha.-Bourbonene3,7-dimethyl-10-propan-2-yltricyclo[5.3.0.02,6]dec-3-ene5208-58-2CHEBI:88649Q22162855a-cis-Bergamotene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014231HBIN015415
Npass
NPC195569
Tcmid
35527
Tcmsp
MOL008179
Sym Map
SMIT09498
Pub Chem
530816
Tcmbank
TCMBANKIN060008
Etcm Ingredient
a-bourbonene
Itcmdb Generated
ITX-INGREDIENT-EDAF8D8F29C0
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)13(12)14(11)15/h5,9,11-14H,6-8H2,1-4H3
Mol Wt
204.357
Smiles
CC1=CCC2C1C3C2(CCC3C(C)C)C
Mol Log P
4.270900000000004
Version
v1,v2
In Ch Ikey
FAIMMSRDTUMTQR-UHFFFAOYSA-N
Ob Score
15.86315.8631707915.863171
Suppress
0
Num Hdonors
0
Drug Likeness
0.559
Num Hacceptors
0
Isomeric Smiles
CC1=CCC2C1C3C2(CCC3C(C)C)C
Molecule Weight
204.39
Canonical Smiles
CC1=CCC2C1C3C2(CCC3C(C)C)C
Herb Alias Names
alpha-Bourbonene.alpha.-Bourbonene3,7-dimethyl-10-propan-2-yltricyclo[5.3.0.02,6]dec-3-ene3,7-dimethyl-10-propan-2-yltricyclo(5.3.0.02,6)dec-3-enea-cis-BergamoteneCHEBI:886495208-58-2Q22162855
Molecular Weight
204.190
Molecular Weight
204.35
Molecular Formula
C15H24
Molecular Formula
C15H24
Molecular Formula
C15H24
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.077
Quantitative Estimate Of Drug Likeness（Qed）
0.559