CID 22215840

Details

• Internal ID: b15d485c-b38d-428f-be90-38a4b078e483
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: (1S,5R,10S)-1,5,8,8-tetramethylbicyclo[8.1.0]undecane-2,6-dione
• SMILES (Canonical): CC1CCC(=O)C2(CC2CC(CC1=O)(C)C)C
• SMILES (Isomeric): C[C@@H]1CCC(=O)[C@]2(C[C@@H]2CC(CC1=O)(C)C)C
• InChI: InChI=1S/C15H24O2/c1-10-5-6-13(17)15(4)8-11(15)7-14(2,3)9-12(10)16/h10-11H,5-9H2,1-4H3/t10-,11+,15+/m1/s1
• InChI Key: KNPZDKSAZHSFTN-ZETOZRRWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.39
• 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	+	0.9942	99.42%
Caco-2	+	0.8864	88.64%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6912	69.12%
OATP2B1 inhibitior	-	0.8465	84.65%
OATP1B1 inhibitior	+	0.9278	92.78%
OATP1B3 inhibitior	+	0.9698	96.98%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8586	85.86%
P-glycoprotein inhibitior	-	0.9355	93.55%
P-glycoprotein substrate	-	0.8925	89.25%
CYP3A4 substrate	+	0.5110	51.10%
CYP2C9 substrate	-	0.7483	74.83%
CYP2D6 substrate	-	0.7683	76.83%
CYP3A4 inhibition	-	0.8602	86.02%
CYP2C9 inhibition	-	0.8416	84.16%
CYP2C19 inhibition	-	0.8691	86.91%
CYP2D6 inhibition	-	0.9531	95.31%
CYP1A2 inhibition	-	0.7443	74.43%
CYP2C8 inhibition	-	0.9380	93.80%
CYP inhibitory promiscuity	-	0.9831	98.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6599	65.99%
Eye corrosion	-	0.8520	85.20%
Eye irritation	-	0.7599	75.99%
Skin irritation	+	0.5747	57.47%
Skin corrosion	-	0.8742	87.42%
Ames mutagenesis	-	0.7756	77.56%
Human Ether-a-go-go-Related Gene inhibition	-	0.5554	55.54%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6074	60.74%
skin sensitisation	+	0.8060	80.60%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.5386	53.86%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6042	60.42%
Estrogen receptor binding	-	0.8002	80.02%
Androgen receptor binding	-	0.7421	74.21%
Thyroid receptor binding	-	0.5867	58.67%
Glucocorticoid receptor binding	-	0.5878	58.78%
Aromatase binding	-	0.6063	60.63%
PPAR gamma	-	0.8844	88.44%
Honey bee toxicity	-	0.9284	92.84%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9056	90.56%

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	97.61%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.86%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.00%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.98%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.73%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.33%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.14%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.20%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.03%	99.23%

Plants that contains it

• Lippia integrifolia

Cross-Links

• PubChem: 22215840
• LOTUS: LTS0064056
• wikiData: Q105143522