1-Hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one

Details

• Internal ID: 1c749203-2725-4eba-865a-626e4782e5f4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins
• IUPAC Name: 1-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one
• InChI: InChI=1S/C15H22O3/c1-14(2)5-8-11(6-14)15(3)10(4-12(15)17)9(7-16)13(8)18/h8,11-12,16-17H,4-7H2,1-3H3
• InChI Key: BIZNZTIDYPAEDE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.68
• H-Bond Acceptor: 3
• 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	+	0.9967	99.67%
Caco-2	+	0.7534	75.34%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6944	69.44%
OATP2B1 inhibitior	-	0.8475	84.75%
OATP1B1 inhibitior	+	0.9076	90.76%
OATP1B3 inhibitior	+	0.9617	96.17%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7659	76.59%
BSEP inhibitior	-	0.8828	88.28%
P-glycoprotein inhibitior	-	0.9325	93.25%
P-glycoprotein substrate	-	0.8842	88.42%
CYP3A4 substrate	+	0.5441	54.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8777	87.77%
CYP3A4 inhibition	-	0.8154	81.54%
CYP2C9 inhibition	-	0.8560	85.60%
CYP2C19 inhibition	-	0.8558	85.58%
CYP2D6 inhibition	-	0.9343	93.43%
CYP1A2 inhibition	-	0.8251	82.51%
CYP2C8 inhibition	-	0.9324	93.24%
CYP inhibitory promiscuity	-	0.8093	80.93%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9013	90.13%
Carcinogenicity (trinary)	Non-required	0.5326	53.26%
Eye corrosion	-	0.9874	98.74%
Eye irritation	+	0.5652	56.52%
Skin irritation	-	0.5510	55.10%
Skin corrosion	-	0.9513	95.13%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6638	66.38%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5042	50.42%
skin sensitisation	-	0.7236	72.36%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.6242	62.42%
Acute Oral Toxicity (c)	III	0.5982	59.82%
Estrogen receptor binding	-	0.5542	55.42%
Androgen receptor binding	-	0.5442	54.42%
Thyroid receptor binding	+	0.6087	60.87%
Glucocorticoid receptor binding	+	0.6874	68.74%
Aromatase binding	-	0.7200	72.00%
PPAR gamma	-	0.5310	53.10%
Honey bee toxicity	-	0.8824	88.24%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9746	97.46%

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	96.78%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.54%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.21%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.31%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.25%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	91.93%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.04%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.53%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.07%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.27%	93.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.64%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14565880
• LOTUS: LTS0061191
• wikiData: Q103816785