[(3S,3aR,6S,7R,7aS)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]-1'-yl]methanol

Details

• Internal ID: e3d28940-a6b4-45c2-8881-209f00370659
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: [(3S,3aR,6S,7R,7aS)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]-1'-yl]methanol
• InChI: InChI=1S/C15H24O2/c1-10-9-17-14-13(10)4-3-11(2)15(14)6-5-12(7-15)8-16/h7,10-11,13-14,16H,3-6,8-9H2,1-2H3/t10-,11+,13-,14+,15+/m1/s1
• InChI Key: ZJJLCEATKJINRL-VEESAYDSSA-N
• Popularity: 3 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): 29.50 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.77
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9913	99.13%
Caco-2	+	0.9288	92.88%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.5346	53.46%
OATP2B1 inhibitior	-	0.8511	85.11%
OATP1B1 inhibitior	+	0.8867	88.67%
OATP1B3 inhibitior	+	0.9389	93.89%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6570	65.70%
BSEP inhibitior	-	0.9051	90.51%
P-glycoprotein inhibitior	-	0.9183	91.83%
P-glycoprotein substrate	-	0.7355	73.55%
CYP3A4 substrate	+	0.5495	54.95%
CYP2C9 substrate	-	0.7853	78.53%
CYP2D6 substrate	-	0.7332	73.32%
CYP3A4 inhibition	-	0.6957	69.57%
CYP2C9 inhibition	-	0.6661	66.61%
CYP2C19 inhibition	-	0.5949	59.49%
CYP2D6 inhibition	-	0.8630	86.30%
CYP1A2 inhibition	-	0.7042	70.42%
CYP2C8 inhibition	-	0.7768	77.68%
CYP inhibitory promiscuity	-	0.6409	64.09%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5471	54.71%
Eye corrosion	-	0.9506	95.06%
Eye irritation	-	0.6820	68.20%
Skin irritation	-	0.7793	77.93%
Skin corrosion	-	0.9548	95.48%
Ames mutagenesis	-	0.5748	57.48%
Human Ether-a-go-go-Related Gene inhibition	-	0.5139	51.39%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5488	54.88%
skin sensitisation	+	0.4734	47.34%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.7999	79.99%
Acute Oral Toxicity (c)	III	0.6607	66.07%
Estrogen receptor binding	+	0.6153	61.53%
Androgen receptor binding	+	0.6792	67.92%
Thyroid receptor binding	+	0.6864	68.64%
Glucocorticoid receptor binding	-	0.5070	50.70%
Aromatase binding	-	0.6930	69.30%
PPAR gamma	-	0.7413	74.13%
Honey bee toxicity	-	0.8819	88.19%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9071	90.71%

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	95.22%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.40%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.04%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.76%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.56%	100.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.27%	93.99%
CHEMBL2581	P07339	Cathepsin D	82.11%	98.95%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.13%	90.24%
CHEMBL226	P30542	Adenosine A1 receptor	81.12%	95.93%
CHEMBL2996	Q05655	Protein kinase C delta	80.90%	97.79%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.38%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101461292
• LOTUS: LTS0225318
• wikiData: Q105377942