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

Details

• Internal ID: 05f62818-5218-4ec5-b584-7002a642bdd4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins
• IUPAC Name: 6-(hydroxymethyl)-3,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one
• InChI: InChI=1S/C15H22O2/c1-9-4-10-5-14(2,8-16)6-11(10)15(3)7-12(17)13(9)15/h10-11,16H,4-8H2,1-3H3
• InChI Key: YDNMVKRXGSEXEB-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): 37.30 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.71
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8498	84.98%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6061	60.61%
OATP2B1 inhibitior	-	0.8517	85.17%
OATP1B1 inhibitior	+	0.9401	94.01%
OATP1B3 inhibitior	+	0.9501	95.01%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6547	65.47%
P-glycoprotein inhibitior	-	0.9499	94.99%
P-glycoprotein substrate	-	0.8132	81.32%
CYP3A4 substrate	+	0.5647	56.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8859	88.59%
CYP3A4 inhibition	-	0.6777	67.77%
CYP2C9 inhibition	-	0.8475	84.75%
CYP2C19 inhibition	-	0.8286	82.86%
CYP2D6 inhibition	-	0.9337	93.37%
CYP1A2 inhibition	-	0.8213	82.13%
CYP2C8 inhibition	-	0.8611	86.11%
CYP inhibitory promiscuity	-	0.8918	89.18%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9013	90.13%
Carcinogenicity (trinary)	Non-required	0.5380	53.80%
Eye corrosion	-	0.9750	97.50%
Eye irritation	+	0.5596	55.96%
Skin irritation	-	0.6790	67.90%
Skin corrosion	-	0.9682	96.82%
Ames mutagenesis	-	0.6137	61.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5381	53.81%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5902	59.02%
skin sensitisation	-	0.5816	58.16%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.5806	58.06%
Acute Oral Toxicity (c)	III	0.7354	73.54%
Estrogen receptor binding	-	0.6655	66.55%
Androgen receptor binding	-	0.6713	67.13%
Thyroid receptor binding	+	0.5231	52.31%
Glucocorticoid receptor binding	-	0.5375	53.75%
Aromatase binding	-	0.6051	60.51%
PPAR gamma	-	0.6289	62.89%
Honey bee toxicity	-	0.8534	85.34%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9466	94.66%

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	93.88%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.51%	85.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.53%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.45%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.88%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	86.05%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.84%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.09%	100.00%
CHEMBL2581	P07339	Cathepsin D	82.60%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.19%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85230927
• LOTUS: LTS0152089
• wikiData: Q104201593