Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6300
- Core Entity Id
- 10184
- Source Entity Count
- 1
- Preferred Name
- (4r)-hydroxy-3,5,5-trimethylcyclohex-2-enone
- Name En
- Pubchem Id
- 551084
- Smiles Canonical
- CC1=C(C(=O)CC(C1)(C)C)O
- Molecular Formula
- C9H14O2
- Molecular Weight
- 154.2090
- Inchikey
- DWGZTTFGUFHAJX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H14O2/c1-6-4-9(2,3)5-7(10)8(6)11/h11H,4-5H2,1-3H3
- Isomeric Smiles
- CC1=C(C(=O)CC(C1)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.2075
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(4R)-Hydroxy-3,5,5-trimethylcyclohex-2-enone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(4R)-Hydroxy-3,5,5-trimethylcyclohex-2-enone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4r)-hydroxy-3,5,5-trimethylcyclohex-2-enone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(4r)-hydroxy-3,5,5-trimethylcyclohex-2-enone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
藏红花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZANG HONG HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Saffron Crocus Stigma
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-Cyclohexen-1-one, 2-hydroxy-3,5,5-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Cyclohexen-1-one, 2-hydroxy-3,5,5-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxy-3,5,5-trimethyl-2-cyclohexen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxy-3,5,5-trimethyl-2-cyclohexen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxy-3,5,5-trimethyl-2-cyclohexenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxy-3,5,5-trimethyl-2-cyclohexenone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxyisophorone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxyisophorone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4883-60-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
4883-60-7
Role
alias
Source
HERB_v2
Preferred
No
Name
5RIP7E0O7J
Role
alias
Source
HERB_v2
Preferred
No
Name
5RIP7E0O7J
Role
alias
Source
itcmdb_public
Preferred
No
Name
Enol-3,5,5-Trimethyl-1,2-cyclohexanedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
Enol-3,5,5-Trimethyl-1,2-cyclohexanedione
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 3459
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 3459
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-5RIP7E0O7J
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-5RIP7E0O7J
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
藏红花ZANG HONG HUASaffron Crocus Stigma2-Cyclohexen-1-one, 2-hydroxy-3,5,5-trimethyl-2-Hydroxy-3,5,5-trimethyl-2-cyclohexen-1-one2-Hydroxy-3,5,5-trimethyl-2-cyclohexenone2-Hydroxyisophorone2-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one4883-60-75RIP7E0O7JEnol-3,5,5-Trimethyl-1,2-cyclohexanedioneFEMA No. 3459UNII-5RIP7E0O7J
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010874
Npass
NPC301724
Tcmid
10807
Pub Chem
551084
Tcmbank
TCMBANKIN050355
Etcm Ingredient
(4R)-Hydroxy-3,5,5-trimethylcyclohex-2-enone
Itcmdb Generated
ITX-INGREDIENT-35C9EF15A2CD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C9H14O2/c1-6-4-9(2,3)5-7(10)8(6)11/h11H,4-5H2,1-3H3
Mol Wt
154.209
Mol Log P
2.2075
In Ch Ikey
DWGZTTFGUFHAJX-UHFFFAOYSA-N
Tcm Name
藏红花
Tcm Name2
ZANG HONG HUA
Mol2 Path
/TCM_database/2007_3d_all/10808.mol2
Reference
1521, 4653
Num Hdonors
1
Tcm Name En
Saffron Crocus Stigma
Drug Likeness
0.58
Num Hacceptors
2
Isomeric Smiles
CC1=C(C(=O)CC(C1)(C)C)O
Canonical Smiles
CC1=C(C(=O)CC(C1)(C)C)O
Herb Alias Names
4883-60-72-Hydroxy-3,5,5-trimethyl-2-cyclohexen-1-one2-Hydroxyisophorone2-Cyclohexen-1-one, 2-hydroxy-3,5,5-trimethyl-2-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one2-Hydroxy-3,5,5-trimethyl-2-cyclohexenoneFEMA No. 34595RIP7E0O7JEnol-3,5,5-Trimethyl-1,2-cyclohexanedioneUNII-5RIP7E0O7J
Molecular Weight
154.100
Molecular Weight
154.21 g/mol
Molecular Formula
C9H14O2
Molecular Formula
C9H14O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.032
Quantitative Estimate Of Drug Likeness（Qed）
0.531