(2S,4R,5S,8S,9R)-4,5,8,12-tetramethyl-3-oxatricyclo[7.3.0.02,4]dodec-1(12)-en-11-one

Details

• Internal ID: 8375924d-8eed-4101-927f-7784d0102ae0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: (2S,4R,5S,8S,9R)-4,5,8,12-tetramethyl-3-oxatricyclo[7.3.0.02,4]dodec-1(12)-en-11-one
• InChI: InChI=1S/C15H22O2/c1-8-5-6-9(2)15(4)14(17-15)13-10(3)12(16)7-11(8)13/h8-9,11,14H,5-7H2,1-4H3/t8-,9-,11+,14-,15+/m0/s1
• InChI Key: DAHTUHNTQCWSPH-NYWQGFLHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 29.60 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 3.12
• 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	+	0.9969	99.69%
Caco-2	+	0.8773	87.73%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.4490	44.90%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.8716	87.16%
OATP1B3 inhibitior	+	0.9773	97.73%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.8839	88.39%
P-glycoprotein inhibitior	-	0.8206	82.06%
P-glycoprotein substrate	-	0.7966	79.66%
CYP3A4 substrate	+	0.5749	57.49%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.8593	85.93%
CYP3A4 inhibition	-	0.8343	83.43%
CYP2C9 inhibition	-	0.8153	81.53%
CYP2C19 inhibition	-	0.6451	64.51%
CYP2D6 inhibition	-	0.9461	94.61%
CYP1A2 inhibition	+	0.7167	71.67%
CYP2C8 inhibition	-	0.8749	87.49%
CYP inhibitory promiscuity	-	0.8910	89.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5050	50.50%
Eye corrosion	-	0.9707	97.07%
Eye irritation	-	0.7870	78.70%
Skin irritation	+	0.5778	57.78%
Skin corrosion	-	0.9477	94.77%
Ames mutagenesis	-	0.7415	74.15%
Human Ether-a-go-go-Related Gene inhibition	-	0.4548	45.48%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.5854	58.54%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.6946	69.46%
Acute Oral Toxicity (c)	III	0.7047	70.47%
Estrogen receptor binding	-	0.5841	58.41%
Androgen receptor binding	+	0.6028	60.28%
Thyroid receptor binding	+	0.5595	55.95%
Glucocorticoid receptor binding	-	0.5718	57.18%
Aromatase binding	-	0.7780	77.80%
PPAR gamma	-	0.6534	65.34%
Honey bee toxicity	-	0.8762	87.62%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9343	93.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.97%	94.80%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.60%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.32%	97.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	89.93%	86.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.54%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.29%	96.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.71%	93.04%
CHEMBL2581	P07339	Cathepsin D	84.38%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.22%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.18%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.02%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	80.94%	83.82%

Plants that contains it

• Dumortiera hirsuta

Cross-Links

• PubChem: 15475316
• LOTUS: LTS0082114
• wikiData: Q104973562