Angustione

Details

• Internal ID: 7ae00041-1030-4eff-b2a7-ac845eda1e53
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: 2-acetyl-4,4,6-trimethylcyclohexane-1,3-dione
• SMILES (Canonical): CC1CC(C(=O)C(C1=O)C(=O)C)(C)C
• SMILES (Isomeric): CC1CC(C(=O)C(C1=O)C(=O)C)(C)C
• InChI: InChI=1S/C11H16O3/c1-6-5-11(3,4)10(14)8(7(2)12)9(6)13/h6,8H,5H2,1-4H3
• InChI Key: NZMPUCGPIWVSMA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₃
• Molecular Weight: 196.24 g/mol
• Exact Mass: 196.109944368 g/mol
• Topological Polar Surface Area (TPSA): 51.20 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.40
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 641-11-2
• SCHEMBL1573211

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9911	99.11%
Caco-2	-	0.5237	52.37%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8241	82.41%
OATP2B1 inhibitior	-	0.8496	84.96%
OATP1B1 inhibitior	+	0.9177	91.77%
OATP1B3 inhibitior	+	0.9754	97.54%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9126	91.26%
P-glycoprotein inhibitior	-	0.9329	93.29%
P-glycoprotein substrate	-	0.9206	92.06%
CYP3A4 substrate	-	0.5456	54.56%
CYP2C9 substrate	-	0.6025	60.25%
CYP2D6 substrate	-	0.8004	80.04%
CYP3A4 inhibition	-	0.8607	86.07%
CYP2C9 inhibition	-	0.8487	84.87%
CYP2C19 inhibition	-	0.9587	95.87%
CYP2D6 inhibition	-	0.9356	93.56%
CYP1A2 inhibition	-	0.8661	86.61%
CYP2C8 inhibition	-	0.9768	97.68%
CYP inhibitory promiscuity	-	0.9627	96.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6810	68.10%
Carcinogenicity (trinary)	Non-required	0.5796	57.96%
Eye corrosion	+	0.6810	68.10%
Eye irritation	+	0.7905	79.05%
Skin irritation	+	0.5504	55.04%
Skin corrosion	-	0.8029	80.29%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5527	55.27%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.6584	65.84%
skin sensitisation	+	0.7572	75.72%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.8985	89.85%
Nephrotoxicity	+	0.6979	69.79%
Acute Oral Toxicity (c)	III	0.4823	48.23%
Estrogen receptor binding	-	0.7494	74.94%
Androgen receptor binding	-	0.5657	56.57%
Thyroid receptor binding	-	0.7977	79.77%
Glucocorticoid receptor binding	-	0.9382	93.82%
Aromatase binding	-	0.8366	83.66%
PPAR gamma	-	0.8622	86.22%
Honey bee toxicity	-	0.9232	92.32%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.8625	86.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.16%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.40%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.84%	97.25%
CHEMBL2581	P07339	Cathepsin D	87.77%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.49%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.60%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	82.87%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.22%	95.56%

Plants that contains it

• Backhousia angustifolia

Cross-Links

• PubChem: 12306809
• LOTUS: LTS0033467
• wikiData: Q104376110