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

Details

• Internal ID: f1e57313-0050-4918-bc01-d1bf0b216c6c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins
• IUPAC Name: 3-(hydroxymethyl)-6,6,7b-trimethyl-4a,5,7,7a-tetrahydro-4H-cyclobuta[e]inden-4-ol
• InChI: InChI=1S/C15H22O2/c1-14(2)6-9-12(7-14)15(3)5-4-11(15)10(8-16)13(9)17/h4-5,9,12-13,16-17H,6-8H2,1-3H3
• InChI Key: VTWIQPRUISOYRS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.28
• 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	+	0.9917	99.17%
Caco-2	+	0.6350	63.50%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.4904	49.04%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.9068	90.68%
OATP1B3 inhibitior	+	0.9183	91.83%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7659	76.59%
BSEP inhibitior	-	0.7857	78.57%
P-glycoprotein inhibitior	-	0.9503	95.03%
P-glycoprotein substrate	-	0.7945	79.45%
CYP3A4 substrate	+	0.5320	53.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7790	77.90%
CYP3A4 inhibition	-	0.8471	84.71%
CYP2C9 inhibition	-	0.7394	73.94%
CYP2C19 inhibition	-	0.7270	72.70%
CYP2D6 inhibition	-	0.9051	90.51%
CYP1A2 inhibition	-	0.7040	70.40%
CYP2C8 inhibition	-	0.8326	83.26%
CYP inhibitory promiscuity	-	0.5089	50.89%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5920	59.20%
Eye corrosion	-	0.9785	97.85%
Eye irritation	-	0.9724	97.24%
Skin irritation	-	0.6710	67.10%
Skin corrosion	-	0.9383	93.83%
Ames mutagenesis	-	0.5306	53.06%
Human Ether-a-go-go-Related Gene inhibition	-	0.4343	43.43%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.7013	70.13%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.6104	61.04%
Acute Oral Toxicity (c)	III	0.6506	65.06%
Estrogen receptor binding	-	0.8207	82.07%
Androgen receptor binding	-	0.5927	59.27%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.7354	73.54%
Aromatase binding	-	0.6921	69.21%
PPAR gamma	-	0.6685	66.85%
Honey bee toxicity	-	0.9373	93.73%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9839	98.39%

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	97.44%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.02%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.21%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.31%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	88.96%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.93%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.89%	85.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.90%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	83.67%	95.93%
CHEMBL2581	P07339	Cathepsin D	82.23%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.61%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162933605
• LOTUS: LTS0186725
• wikiData: Q105293054