(1S,3aR,7Z,7aR)-7-ethylidene-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-1-ol

Details

• Internal ID: ba0b8fc2-e7cf-4cd4-a0d2-fef601881e09
• Taxonomy: Organoheterocyclic compounds > Isobenzofurans
• IUPAC Name: (1S,3aR,7Z,7aR)-7-ethylidene-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-1-ol
• InChI: InChI=1S/C19H30O2/c1-5-14-15(8-7-13-11-21-17(20)16(13)14)19(4)10-6-9-18(2,3)12-19/h5,8,13,16-17,20H,6-7,9-12H2,1-4H3/b14-5+/t13-,16+,17-,19-/m0/s1
• InChI Key: YDZSKTWMPFQAFE-OSWKSOCCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₂
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.224580195 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.45
• 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	+	0.9959	99.59%
Caco-2	+	0.8403	84.03%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6491	64.91%
OATP2B1 inhibitior	-	0.8542	85.42%
OATP1B1 inhibitior	+	0.8704	87.04%
OATP1B3 inhibitior	+	0.8790	87.90%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8811	88.11%
P-glycoprotein inhibitior	-	0.8960	89.60%
P-glycoprotein substrate	-	0.7177	71.77%
CYP3A4 substrate	+	0.5953	59.53%
CYP2C9 substrate	-	0.8012	80.12%
CYP2D6 substrate	-	0.8046	80.46%
CYP3A4 inhibition	-	0.7800	78.00%
CYP2C9 inhibition	-	0.6740	67.40%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.9072	90.72%
CYP1A2 inhibition	-	0.6866	68.66%
CYP2C8 inhibition	-	0.6688	66.88%
CYP inhibitory promiscuity	-	0.6009	60.09%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5548	55.48%
Eye corrosion	-	0.9830	98.30%
Eye irritation	-	0.9610	96.10%
Skin irritation	-	0.6910	69.10%
Skin corrosion	-	0.9559	95.59%
Ames mutagenesis	+	0.5863	58.63%
Human Ether-a-go-go-Related Gene inhibition	+	0.6995	69.95%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5697	56.97%
skin sensitisation	-	0.6637	66.37%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.4590	45.90%
Acute Oral Toxicity (c)	III	0.6100	61.00%
Estrogen receptor binding	-	0.5677	56.77%
Androgen receptor binding	+	0.7874	78.74%
Thyroid receptor binding	+	0.6482	64.82%
Glucocorticoid receptor binding	-	0.6710	67.10%
Aromatase binding	-	0.7484	74.84%
PPAR gamma	-	0.7055	70.55%
Honey bee toxicity	-	0.8663	86.63%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	95.81%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.42%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.38%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.04%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.66%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.52%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.07%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	84.56%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.14%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.49%	92.94%
CHEMBL2581	P07339	Cathepsin D	81.29%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.18%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21681060
• LOTUS: LTS0173318
• wikiData: Q105347108