4,4,11a-trimethyl-2,3,4a,5,6,8,9,11-octahydro-1H-benzo[9]annulene-7,10-dione

Details

• Internal ID: 2f7b905a-200b-4c9a-9286-ec93e3bcafb0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: 4,4,11a-trimethyl-2,3,4a,5,6,8,9,11-octahydro-1H-benzo[9]annulene-7,10-dione
• SMILES (Canonical): CC1(CCCC2(C1CCC(=O)CCC(=O)C2)C)C
• SMILES (Isomeric): CC1(CCCC2(C1CCC(=O)CCC(=O)C2)C)C
• InChI: InChI=1S/C16H26O2/c1-15(2)9-4-10-16(3)11-13(18)6-5-12(17)7-8-14(15)16/h14H,4-11H2,1-3H3
• InChI Key: JCABOSNDEYWKMH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₂
• Molecular Weight: 250.38 g/mol
• Exact Mass: 250.193280068 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.92
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.9021	90.21%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6849	68.49%
OATP2B1 inhibitior	-	0.8495	84.95%
OATP1B1 inhibitior	+	0.9484	94.84%
OATP1B3 inhibitior	+	0.9823	98.23%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8736	87.36%
P-glycoprotein inhibitior	-	0.8638	86.38%
P-glycoprotein substrate	-	0.9582	95.82%
CYP3A4 substrate	+	0.5396	53.96%
CYP2C9 substrate	-	0.7483	74.83%
CYP2D6 substrate	-	0.7683	76.83%
CYP3A4 inhibition	-	0.9121	91.21%
CYP2C9 inhibition	-	0.8618	86.18%
CYP2C19 inhibition	-	0.8953	89.53%
CYP2D6 inhibition	-	0.9600	96.00%
CYP1A2 inhibition	-	0.8656	86.56%
CYP2C8 inhibition	-	0.9081	90.81%
CYP inhibitory promiscuity	-	0.9858	98.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6524	65.24%
Eye corrosion	-	0.7587	75.87%
Eye irritation	+	0.7758	77.58%
Skin irritation	+	0.6010	60.10%
Skin corrosion	-	0.8863	88.63%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3992	39.92%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5353	53.53%
skin sensitisation	+	0.8211	82.11%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.5161	51.61%
Acute Oral Toxicity (c)	III	0.7976	79.76%
Estrogen receptor binding	-	0.5619	56.19%
Androgen receptor binding	-	0.7884	78.84%
Thyroid receptor binding	-	0.6771	67.71%
Glucocorticoid receptor binding	-	0.7787	77.87%
Aromatase binding	-	0.7918	79.18%
PPAR gamma	-	0.7561	75.61%
Honey bee toxicity	-	0.8999	89.99%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9012	90.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.16%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	93.16%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.04%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.46%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.29%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.78%	93.04%
CHEMBL1902	P62942	FK506-binding protein 1A	86.98%	97.05%
CHEMBL2581	P07339	Cathepsin D	86.23%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.23%	100.00%
CHEMBL1871	P10275	Androgen Receptor	83.81%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.56%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.29%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.68%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.96%	96.09%

Plants that contains it

• Zingiber ottensii

Cross-Links

• PubChem: 73172705
• LOTUS: LTS0094893
• wikiData: Q105124676