(7R,8R,10S)-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-11-one

Details

• Internal ID: 1d4ec1e2-88a0-42c3-baf3-7fd50461ac1d
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (7R,8R,10S)-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-11-one
• InChI: InChI=1S/C15H20O2/c1-8(2)11-5-4-10-7-17-15-13(10)12(11)6-9(3)14(15)16/h7-9,11-12H,4-6H2,1-3H3/t9-,11+,12+/m0/s1
• InChI Key: OXGBVJBYGGQURY-MVWJERBFSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 30.20 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.80
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7913	79.13%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5753	57.53%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.9091	90.91%
OATP1B3 inhibitior	+	0.9685	96.85%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.6172	61.72%
P-glycoprotein inhibitior	-	0.8888	88.88%
P-glycoprotein substrate	-	0.8180	81.80%
CYP3A4 substrate	+	0.5292	52.92%
CYP2C9 substrate	-	0.5888	58.88%
CYP2D6 substrate	-	0.7957	79.57%
CYP3A4 inhibition	-	0.8704	87.04%
CYP2C9 inhibition	-	0.5786	57.86%
CYP2C19 inhibition	+	0.7201	72.01%
CYP2D6 inhibition	-	0.9046	90.46%
CYP1A2 inhibition	+	0.8468	84.68%
CYP2C8 inhibition	-	0.9216	92.16%
CYP inhibitory promiscuity	-	0.6097	60.97%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5211	52.11%
Eye corrosion	-	0.9690	96.90%
Eye irritation	-	0.8262	82.62%
Skin irritation	-	0.6212	62.12%
Skin corrosion	-	0.9240	92.40%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5372	53.72%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	+	0.4909	49.09%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.8841	88.41%
Acute Oral Toxicity (c)	III	0.5525	55.25%
Estrogen receptor binding	-	0.8971	89.71%
Androgen receptor binding	+	0.7701	77.01%
Thyroid receptor binding	-	0.6657	66.57%
Glucocorticoid receptor binding	-	0.5085	50.85%
Aromatase binding	-	0.8345	83.45%
PPAR gamma	-	0.7191	71.91%
Honey bee toxicity	-	0.8805	88.05%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9896	98.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.69%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.43%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.80%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.65%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.45%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.09%	90.71%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	84.06%	98.46%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.30%	85.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.82%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.77%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.56%	100.00%
CHEMBL217	P14416	Dopamine D2 receptor	80.17%	95.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102239770
• LOTUS: LTS0017246
• wikiData: Q105202594