Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35491
- Core Entity Id
- 42639
- Source Entity Count
- 1
- Preferred Name
- Trans-alpha-irone
- Name En
- Pubchem Id
- 6431141
- Smiles Canonical
- CC1CC=C(C(C1(C)C)C=CC(=O)C)C
- Molecular Formula
- C14H22O
- Molecular Weight
- 206.3290
- Inchikey
- JZQOJFLIJNRDHK-NBDDYZJESA-N
- Inchi
- InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+/t11?,13-/m0/s1
- Isomeric Smiles
- CC1CC=C([C@@H](C1(C)C)/C=C/C(=O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.7601
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4960
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trans-alpha-irone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trans-alpha-irone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(E)-4-((1S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-4-[(1S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]but-3-en-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Penten-3-one,1-[(1R)-2,6,6-trimethyl-2-cyclohexen-1-yl]-,(1E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Penten-3-one,1-[(1R)-2,6,6-trimethyl-2-cyclohexen-1-yl]-,(1E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS015911188
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS015911188
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13478757
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13478757
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-.alpha.-Irone
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-.alpha.-Irone
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-4-((1S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one(E)-4-[(1S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]but-3-en-2-one1-Penten-3-one,1-[(1R)-2,6,6-trimethyl-2-cyclohexen-1-yl]-,(1E)-AKOS015911188SCHEMBL13478757trans-.alpha.-Irone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046711
Tcmid
11181
Pub Chem
6431141
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+/t11?,13-/m0/s1
Mol Wt
206.329
Mol Log P
3.760100000000003
In Ch Ikey
JZQOJFLIJNRDHK-NBDDYZJESA-N
Num Hdonors
0
Drug Likeness
0.496
Num Hacceptors
1
Isomeric Smiles
CC1CC=C([C@@H](C1(C)C)/C=C/C(=O)C)C
Canonical Smiles
CC1CC=C(C(C1(C)C)C=CC(=O)C)C
Herb Alias Names
trans-.alpha.-Irone(E)-4-[(1S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]but-3-en-2-one(E)-4-((1S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-oneSCHEMBL13478757AKOS0159111881-Penten-3-one,1-[(1R)-2,6,6-trimethyl-2-cyclohexen-1-yl]-,(1E)-
Molecular Formula
C14H22O
Num Rotatable Bonds
2