Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16123
- Core Entity Id
- 21090
- Source Entity Count
- 1
- Preferred Name
- Damascenone
- Name En
- Pubchem Id
- 5366074
- Smiles Canonical
- CC=CC(=O)C1=C(C=CCC1(C)C)C
- Molecular Formula
- C13H18O
- Molecular Weight
- 190.2860
- Inchikey
- POIARNZEYGURDG-FNORWQNLSA-N
- Inchi
- InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+
- Isomeric Smiles
- C/C=C/C(=O)C1=C(C=CCC1(C)C)C
- Cas Id
- 23726-93-4
- Ob Score
- 36.4267
- Mol Logp
- 3.4342
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Damascenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Damascenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Damascenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2,6,6-Trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2,6,6-Trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-BUTEN-1-ONE, 1-(2,6,6-TRIMETHYL-1,3-CYCLOHEXADIEN-1-YL)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-BUTEN-1-ONE, 1-(2,6,6-TRIMETHYL-1,3-CYCLOHEXADIEN-1-YL)-
Role
alias
Source
HERB_v2
Preferred
No
Name
23696-85-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
23696-85-7
Role
alias
Source
HERB_v2
Preferred
No
Name
23726-93-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
23726-93-4
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Damascenone
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Damascenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-beta-Damascenone
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-beta-Damascenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-damascenone
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-damascenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)- 1-(2,6,6- trimethyl- 1,3- cyclohexadien- 1-yl)- 2- buten- 1- one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one1-(2,6,6-Trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one2-BUTEN-1-ONE, 1-(2,6,6-TRIMETHYL-1,3-CYCLOHEXADIEN-1-YL)-23696-85-723726-93-4beta-Damascenonetrans-beta-Damascenonetrans-damascenone(E)- 1-(2,6,6- trimethyl- 1,3- cyclohexadien- 1-yl)- 2- buten- 1- one(E)-1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one
Cross References
Trusted external identifiers retained for this final record.
Cas
23726-93-4
Herb
HBIN022599HBIN000675HBIN018046HBIN024599
Npass
NPC37644
Tcmid
3722641010
Tcmsp
MOL003520
Sym Map
SMIT05579
Tcm Id
9706
Pub Chem
5366074
Tcmbank
TCMBANKIN059426
Etcm Ingredient
(E)-1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one
Itcmdb Generated
ITX-INGREDIENT-87A421A78B3B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+
Mol Wt
190.2859999999999
Cas Id
23726-93-4
Smiles
CC=CC(=O)C1=C(C=CCC1(C)C)C
Mol Log P
3.434200000000002
Version
v1,v2
In Ch Ikey
POIARNZEYGURDG-FNORWQNLSA-N
Ob Score
36.4267143436.427
Suppress
0
Num Hdonors
0
Drug Likeness
0.61
Num Hacceptors
1
Isomeric Smiles
C/C=C/C(=O)C1=C(C=CCC1(C)C)C
Molecule Weight
190.31
Canonical Smiles
CC=CC(=O)C1=C(C=CCC1(C)C)C
Herb Alias Names
beta-Damascenone23696-85-723726-93-4trans-beta-Damascenonetrans-damascenone2-BUTEN-1-ONE, 1-(2,6,6-TRIMETHYL-1,3-CYCLOHEXADIEN-1-YL)-.beta.-Damascenone1-(2,6,6-Trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one(E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
Molecular Weight
190.140
Molecular Weight
190.28 g/mol
Molecular Formula
C13H18O
Molecular Formula
C13H18O
Molecular Formula
C13H18O
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.721
Quantitative Estimate Of Drug Likeness（Qed）
0.610