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
- 5501
- Core Entity Id
- 9306
- Source Entity Count
- 1
- Preferred Name
- 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-on
- Name En
- Pubchem Id
- 54606571
- Smiles Canonical
- CC1=CCCC(C1C=CC(=NNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C)(C)C
- Molecular Formula
- C19H24N4O4
- Molecular Weight
- 372.4250
- Inchikey
- HVECIOWVJFWABA-NJVYECCWSA-N
- Inchi
- InChI=1S/C19H24N4O4/c1-13-6-5-11-19(3,4)16(13)9-7-14(2)20-21-17-10-8-15(22(24)25)12-18(17)23(26)27/h6-10,12,16,21H,5,11H2,1-4H3/b9-7-,20-14+
- Isomeric Smiles
- CC1=CCCC(C1/C=C\C(=N\NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])\C)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.2295
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-(2,6,6- trimethyl-1- cyclohexen-1- yl)-3- buten-2- on
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-on
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-on
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-Buten-2-one,6,6-trimethyl-2-cyclohexen-1-yl)-, (2,4-dinitrophenyl)hydrazone
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Buten-2-one,6,6-trimethyl-2-cyclohexen-1-yl)-, (2,4-dinitrophenyl)hydrazone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6998-49-8
Role
alias
Source
HERB_v2
Preferred
No
Name
6998-49-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-118995
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC118995
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-(2,6,6- trimethyl-1- cyclohexen-1- yl)-3- buten-2- on3-Buten-2-one,6,6-trimethyl-2-cyclohexen-1-yl)-, (2,4-dinitrophenyl)hydrazone6998-49-8NSC-118995NSC118995
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009861
Tcmid
42888
Pub Chem
54606571
Tcmbank
TCMBANKIN031101
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H24N4O4/c1-13-6-5-11-19(3,4)16(13)9-7-14(2)20-21-17-10-8-15(22(24)25)12-18(17)23(26)27/h6-10,12,16,21H,5,11H2,1-4H3/b9-7-,20-14+
Mol Wt
372.4250000000002
Smiles
CC1=CCCC(C1C=CC(=NNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C)(C)C
Mol Log P
5.229500000000005
In Ch Ikey
HVECIOWVJFWABA-NJVYECCWSA-N
Num Hdonors
1
Drug Likeness
0.318
Num Hacceptors
6
Isomeric Smiles
CC1=CCCC(C1/C=C\C(=N\NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])\C)(C)C
Canonical Smiles
CC1=CCCC(C1C=CC(=NNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C)(C)C
Herb Alias Names
6998-49-8NSC118995NSC-1189953-Buten-2-one,6,6-trimethyl-2-cyclohexen-1-yl)-, (2,4-dinitrophenyl)hydrazone
Molecular Formula
C19H24N4O4
Molecular Formula
C19H24N4O4
Num Rotatable Bonds
6