4a,8,8,8a-Tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-1-ol

Details

• Internal ID: a42cc963-3dc8-4afc-b64c-87ae68746c35
• Taxonomy: Organoheterocyclic compounds > Oxolanes
• IUPAC Name: 4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-1-ol
• SMILES (Canonical): CC1(CCCC2(C1(C3C(C2)COC3O)C)C)C
• SMILES (Isomeric): CC1(CCCC2(C1(C3C(C2)COC3O)C)C)C
• InChI: InChI=1S/C15H26O2/c1-13(2)6-5-7-14(3)8-10-9-17-12(16)11(10)15(13,14)4/h10-12,16H,5-9H2,1-4H3
• InChI Key: WYFUXAIEKPJVEH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.19
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9912	99.12%
Caco-2	+	0.7718	77.18%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4852	48.52%
OATP2B1 inhibitior	-	0.8470	84.70%
OATP1B1 inhibitior	+	0.9076	90.76%
OATP1B3 inhibitior	+	0.8757	87.57%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8499	84.99%
P-glycoprotein inhibitior	-	0.9107	91.07%
P-glycoprotein substrate	-	0.8308	83.08%
CYP3A4 substrate	+	0.5817	58.17%
CYP2C9 substrate	-	0.6117	61.17%
CYP2D6 substrate	-	0.7763	77.63%
CYP3A4 inhibition	-	0.8483	84.83%
CYP2C9 inhibition	-	0.7147	71.47%
CYP2C19 inhibition	-	0.6946	69.46%
CYP2D6 inhibition	-	0.9452	94.52%
CYP1A2 inhibition	-	0.6589	65.89%
CYP2C8 inhibition	-	0.9025	90.25%
CYP inhibitory promiscuity	-	0.9312	93.12%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6324	63.24%
Eye corrosion	-	0.9411	94.11%
Eye irritation	-	0.7063	70.63%
Skin irritation	-	0.7109	71.09%
Skin corrosion	-	0.9426	94.26%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5829	58.29%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.7072	70.72%
skin sensitisation	-	0.6517	65.17%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.8148	81.48%
Acute Oral Toxicity (c)	III	0.6575	65.75%
Estrogen receptor binding	-	0.6546	65.46%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.6356	63.56%
Glucocorticoid receptor binding	-	0.7632	76.32%
Aromatase binding	-	0.5743	57.43%
PPAR gamma	-	0.7661	76.61%
Honey bee toxicity	-	0.8599	85.99%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9780	97.80%

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	93.17%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.71%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.54%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.27%	92.94%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.73%	95.58%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.56%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	82.80%	95.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.42%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.61%	89.00%

Plants that contains it

• Thapsia villosa

Cross-Links

• PubChem: 14527125
• LOTUS: LTS0244333
• wikiData: Q105322179