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
- 13395
- Core Entity Id
- 18058
- Source Entity Count
- 1
- Preferred Name
- Calacone
- Name En
- Pubchem Id
- 5315607
- Smiles Canonical
- CC1CCC(=C(C1=O)CCC(=C)C)C(C)C
- Molecular Formula
- C15H24O
- Molecular Weight
- 220.3560
- Inchikey
- GPXJKVFRKZAYCC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H24O/c1-10(2)6-8-14-13(11(3)4)9-7-12(5)15(14)16/h11-12H,1,6-9H2,2-5H3
- Isomeric Smiles
- CC1CCC(=C(C1=O)CCC(=C)C)C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.2943
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Calacone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Calacone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Calacone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
calacone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5957-62-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
5957-62-0
Role
alias
Source
HERB_v2
Preferred
No
Name
6-methyl-2-(3-methylbut-3-en-1-yl)-3-(propan-2-yl)cyclohex-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-methyl-2-(3-methylbut-3-en-1-yl)-3-(propan-2-yl)cyclohex-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-methyl-2-(3-methylbut-3-enyl)-3-propan-2-ylcyclohex-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-methyl-2-(3-methylbut-3-enyl)-3-propan-2-ylcyclohex-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:195965
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:195965
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5957-62-06-methyl-2-(3-methylbut-3-en-1-yl)-3-(propan-2-yl)cyclohex-2-en-1-one6-methyl-2-(3-methylbut-3-enyl)-3-propan-2-ylcyclohex-2-en-1-oneCHEBI:195965
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019320
Npass
NPC239998
Tcmid
2934
Tcm Id
6023
Pub Chem
5315607
Tcmbank
TCMBANKIN033858
Etcm Ingredient
Calacone
Itcmdb Generated
ITX-INGREDIENT-95D557C8BE51
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H24O/c1-10(2)6-8-14-13(11(3)4)9-7-12(5)15(14)16/h11-12H,1,6-9H2,2-5H3
Mol Wt
220.356
Smiles
CC1CCC(=C(C1=O)CCC(=C)C)C(C)C
Mol Log P
4.294300000000003
In Ch Ikey
GPXJKVFRKZAYCC-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.646
Num Hacceptors
1
Isomeric Smiles
CC1CCC(=C(C1=O)CCC(=C)C)C(C)C
Canonical Smiles
CC1CCC(=C(C1=O)CCC(=C)C)C(C)C
Herb Alias Names
5957-62-06-methyl-2-(3-methylbut-3-enyl)-3-propan-2-ylcyclohex-2-en-1-one6-methyl-2-(3-methylbut-3-en-1-yl)-3-(propan-2-yl)cyclohex-2-en-1-oneCHEBI:195965
Molecular Weight
220.180
Molecular Weight
220.35 g/mol
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.031
Quantitative Estimate Of Drug Likeness（Qed）
0.646