[6-(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-3-yl]methanol

Details

• Internal ID: 33fad115-b653-4f88-be3d-41bc3bd90620
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins
• IUPAC Name: [6-(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-3-yl]methanol
• InChI: InChI=1S/C15H24O2/c1-14(9-17)6-10-5-11(8-16)12-3-4-15(12,2)13(10)7-14/h10,13,16-17H,3-9H2,1-2H3
• InChI Key: DWHWSBKMAVYZBO-UHFFFAOYSA-N
• Popularity: 0 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): 40.50 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.50
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9891	98.91%
Caco-2	+	0.8547	85.47%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.7049	70.49%
OATP2B1 inhibitior	-	0.8483	84.83%
OATP1B1 inhibitior	+	0.9207	92.07%
OATP1B3 inhibitior	+	0.9233	92.33%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6913	69.13%
BSEP inhibitior	-	0.8143	81.43%
P-glycoprotein inhibitior	-	0.9480	94.80%
P-glycoprotein substrate	-	0.8041	80.41%
CYP3A4 substrate	+	0.5725	57.25%
CYP2C9 substrate	-	0.7664	76.64%
CYP2D6 substrate	-	0.7388	73.88%
CYP3A4 inhibition	-	0.7571	75.71%
CYP2C9 inhibition	-	0.6890	68.90%
CYP2C19 inhibition	-	0.7114	71.14%
CYP2D6 inhibition	-	0.8771	87.71%
CYP1A2 inhibition	-	0.7575	75.75%
CYP2C8 inhibition	-	0.8264	82.64%
CYP inhibitory promiscuity	-	0.7527	75.27%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5464	54.64%
Eye corrosion	-	0.9433	94.33%
Eye irritation	+	0.7164	71.64%
Skin irritation	-	0.8136	81.36%
Skin corrosion	-	0.9716	97.16%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4594	45.94%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6199	61.99%
skin sensitisation	+	0.4939	49.39%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6529	65.29%
Acute Oral Toxicity (c)	III	0.6049	60.49%
Estrogen receptor binding	-	0.6704	67.04%
Androgen receptor binding	-	0.5548	55.48%
Thyroid receptor binding	-	0.5112	51.12%
Glucocorticoid receptor binding	-	0.4924	49.24%
Aromatase binding	-	0.6898	68.98%
PPAR gamma	-	0.8497	84.97%
Honey bee toxicity	-	0.9007	90.07%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9755	97.55%

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	97.55%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.87%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.56%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.35%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.99%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.51%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.97%	97.25%
CHEMBL233	P35372	Mu opioid receptor	83.95%	97.93%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.33%	82.69%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.43%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	81.18%	95.93%
CHEMBL2996	Q05655	Protein kinase C delta	81.12%	97.79%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.16%	89.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162963814
• LOTUS: LTS0013552
• wikiData: Q104990556