(1S,4R,8S,9R)-1,4,6-trimethylspiro[3-oxatricyclo[6.2.1.04,9]undec-6-ene-5,1'-cyclopropane]-8-ol

Details

• Internal ID: 5cf32516-630e-4fc1-8e5a-70d78b2f4344
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins
• IUPAC Name: (1S,4R,8S,9R)-1,4,6-trimethylspiro[3-oxatricyclo[6.2.1.04,9]undec-6-ene-5,1'-cyclopropane]-8-ol
• InChI: InChI=1S/C15H22O2/c1-10-6-15(16)8-12(2)7-11(15)13(3,17-9-12)14(10)4-5-14/h6,11,16H,4-5,7-9H2,1-3H3/t11-,12-,13+,15+/m0/s1
• InChI Key: IRAZMEBBMCFGMQ-RMRHIDDWSA-N
• Popularity: 2 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): 29.50 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.66
• 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	+	0.9940	99.40%
Caco-2	+	0.8657	86.57%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Lysosomes	0.5368	53.68%
OATP2B1 inhibitior	-	0.8494	84.94%
OATP1B1 inhibitior	+	0.9331	93.31%
OATP1B3 inhibitior	+	0.9590	95.90%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.7907	79.07%
P-glycoprotein inhibitior	-	0.9406	94.06%
P-glycoprotein substrate	-	0.8064	80.64%
CYP3A4 substrate	+	0.5071	50.71%
CYP2C9 substrate	-	0.7735	77.35%
CYP2D6 substrate	-	0.7659	76.59%
CYP3A4 inhibition	-	0.8972	89.72%
CYP2C9 inhibition	-	0.6824	68.24%
CYP2C19 inhibition	-	0.6195	61.95%
CYP2D6 inhibition	-	0.9228	92.28%
CYP1A2 inhibition	-	0.6549	65.49%
CYP2C8 inhibition	-	0.8612	86.12%
CYP inhibitory promiscuity	-	0.8997	89.97%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9513	95.13%
Carcinogenicity (trinary)	Non-required	0.5698	56.98%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.5105	51.05%
Skin irritation	-	0.6863	68.63%
Skin corrosion	-	0.9518	95.18%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5637	56.37%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5108	51.08%
skin sensitisation	-	0.7244	72.44%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.6344	63.44%
Acute Oral Toxicity (c)	III	0.5442	54.42%
Estrogen receptor binding	-	0.6786	67.86%
Androgen receptor binding	+	0.7105	71.05%
Thyroid receptor binding	-	0.5752	57.52%
Glucocorticoid receptor binding	-	0.7545	75.45%
Aromatase binding	-	0.4933	49.33%
PPAR gamma	-	0.7639	76.39%
Honey bee toxicity	-	0.9317	93.17%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.8630	86.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.59%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.46%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.85%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	87.51%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.38%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.92%	100.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.51%	90.24%
CHEMBL1937	Q92769	Histone deacetylase 2	84.30%	94.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.24%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.68%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162958176
• LOTUS: LTS0154080
• wikiData: Q105118742