7a-hydroxy-7b-(hydroxymethyl)-3,6,6-trimethyl-2,7-dihydro-1H-cyclobuta[e]inden-4-one

Details

• Internal ID: 0a24d6f3-fb18-441d-96ed-6ff4417cb3c0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins
• IUPAC Name: 7a-hydroxy-7b-(hydroxymethyl)-3,6,6-trimethyl-2,7-dihydro-1H-cyclobuta[e]inden-4-one
• SMILES (Canonical): CC1=C2CCC2(C3(CC(C=C3C1=O)(C)C)O)CO
• SMILES (Isomeric): CC1=C2CCC2(C3(CC(C=C3C1=O)(C)C)O)CO
• InChI: InChI=1S/C15H20O3/c1-9-10-4-5-14(10,8-16)15(18)7-13(2,3)6-11(15)12(9)17/h6,16,18H,4-5,7-8H2,1-3H3
• InChI Key: NEUACERECJKPNT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.75
• 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	+	0.9943	99.43%
Caco-2	+	0.8828	88.28%
Blood Brain Barrier	+	0.7241	72.41%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7262	72.62%
OATP2B1 inhibitior	-	0.8449	84.49%
OATP1B1 inhibitior	+	0.8561	85.61%
OATP1B3 inhibitior	+	0.9335	93.35%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.6787	67.87%
BSEP inhibitior	-	0.6142	61.42%
P-glycoprotein inhibitior	-	0.9460	94.60%
P-glycoprotein substrate	-	0.8672	86.72%
CYP3A4 substrate	+	0.5344	53.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8728	87.28%
CYP3A4 inhibition	-	0.8714	87.14%
CYP2C9 inhibition	-	0.7400	74.00%
CYP2C19 inhibition	-	0.8763	87.63%
CYP2D6 inhibition	-	0.9279	92.79%
CYP1A2 inhibition	-	0.8551	85.51%
CYP2C8 inhibition	-	0.9058	90.58%
CYP inhibitory promiscuity	-	0.8058	80.58%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5912	59.12%
Eye corrosion	-	0.9893	98.93%
Eye irritation	+	0.8532	85.32%
Skin irritation	-	0.5424	54.24%
Skin corrosion	-	0.9550	95.50%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5528	55.28%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5631	56.31%
skin sensitisation	-	0.7968	79.68%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.5611	56.11%
Acute Oral Toxicity (c)	III	0.6502	65.02%
Estrogen receptor binding	-	0.5906	59.06%
Androgen receptor binding	+	0.7109	71.09%
Thyroid receptor binding	-	0.4932	49.32%
Glucocorticoid receptor binding	-	0.5358	53.58%
Aromatase binding	-	0.6337	63.37%
PPAR gamma	+	0.5248	52.48%
Honey bee toxicity	-	0.9483	94.83%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9604	96.04%

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	93.20%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.16%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.01%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.11%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	82.58%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.48%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.08%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.95%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 156023399
• LOTUS: LTS0086307
• wikiData: Q104172428