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

Details

• Internal ID: e5044f9a-ca04-44fe-b63d-c8ec3307bfc9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins
• IUPAC Name: 3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-ol
• InChI: InChI=1S/C15H24O2/c1-14(2)6-9-12(7-14)15(3)5-4-11(15)10(8-16)13(9)17/h9,12-13,16-17H,4-8H2,1-3H3
• InChI Key: RUUOBEGCMNHGCW-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: 2.30
• Atomic LogP (AlogP): 2.50
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9905	99.05%
Caco-2	+	0.7744	77.44%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.4809	48.09%
OATP2B1 inhibitior	-	0.8451	84.51%
OATP1B1 inhibitior	+	0.8960	89.60%
OATP1B3 inhibitior	+	0.8944	89.44%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6226	62.26%
BSEP inhibitior	-	0.8766	87.66%
P-glycoprotein inhibitior	-	0.9228	92.28%
P-glycoprotein substrate	-	0.9034	90.34%
CYP3A4 substrate	+	0.5429	54.29%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7222	72.22%
CYP3A4 inhibition	-	0.8781	87.81%
CYP2C9 inhibition	-	0.6947	69.47%
CYP2C19 inhibition	-	0.7612	76.12%
CYP2D6 inhibition	-	0.8958	89.58%
CYP1A2 inhibition	-	0.6915	69.15%
CYP2C8 inhibition	-	0.8195	81.95%
CYP inhibitory promiscuity	-	0.5348	53.48%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6021	60.21%
Eye corrosion	-	0.9800	98.00%
Eye irritation	-	0.5395	53.95%
Skin irritation	-	0.6259	62.59%
Skin corrosion	-	0.9496	94.96%
Ames mutagenesis	-	0.7378	73.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.3946	39.46%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5851	58.51%
skin sensitisation	-	0.6802	68.02%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.4564	45.64%
Acute Oral Toxicity (c)	III	0.7022	70.22%
Estrogen receptor binding	-	0.7745	77.45%
Androgen receptor binding	-	0.5156	51.56%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.6701	67.01%
Aromatase binding	-	0.6956	69.56%
PPAR gamma	-	0.7820	78.20%
Honey bee toxicity	-	0.8997	89.97%
Biodegradation	-	0.8500	85.00%
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	98.00%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.59%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.89%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.73%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.62%	97.09%
CHEMBL259	P32245	Melanocortin receptor 4	85.29%	95.38%
CHEMBL4040	P28482	MAP kinase ERK2	85.07%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.29%	85.14%
CHEMBL2581	P07339	Cathepsin D	83.93%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	83.62%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	82.88%	90.17%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.86%	89.05%
CHEMBL204	P00734	Thrombin	81.92%	96.01%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.41%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73205270
• LOTUS: LTS0213243
• wikiData: Q104196960