4-hydroxy-3a,5,5,7a-tetramethyl-2,3,4,6-tetrahydro-1H-cyclopenta[a]pentalen-7-one

Details

• Internal ID: 6c011cbc-92e3-4788-9929-8e2d8803ef87
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes
• IUPAC Name: 4-hydroxy-3a,5,5,7a-tetramethyl-2,3,4,6-tetrahydro-1H-cyclopenta[a]pentalen-7-one
• InChI: InChI=1S/C15H22O2/c1-13(2)8-9-10(12(13)17)14(3)6-5-7-15(14,4)11(9)16/h12,17H,5-8H2,1-4H3
• InChI Key: VPYSTMZLNKAVRU-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: 2.40
• Atomic LogP (AlogP): 2.85
• 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	+	0.9975	99.75%
Caco-2	+	0.9277	92.77%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6841	68.41%
OATP2B1 inhibitior	-	0.8431	84.31%
OATP1B1 inhibitior	+	0.9266	92.66%
OATP1B3 inhibitior	+	0.9271	92.71%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.8642	86.42%
P-glycoprotein inhibitior	-	0.9186	91.86%
P-glycoprotein substrate	-	0.9354	93.54%
CYP3A4 substrate	-	0.5118	51.18%
CYP2C9 substrate	-	0.7574	75.74%
CYP2D6 substrate	-	0.8370	83.70%
CYP3A4 inhibition	-	0.8470	84.70%
CYP2C9 inhibition	-	0.7233	72.33%
CYP2C19 inhibition	-	0.6615	66.15%
CYP2D6 inhibition	-	0.9304	93.04%
CYP1A2 inhibition	-	0.5858	58.58%
CYP2C8 inhibition	-	0.9696	96.96%
CYP inhibitory promiscuity	-	0.8059	80.59%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5200	52.00%
Eye corrosion	-	0.9779	97.79%
Eye irritation	-	0.5085	50.85%
Skin irritation	+	0.6731	67.31%
Skin corrosion	-	0.9633	96.33%
Ames mutagenesis	-	0.5454	54.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6775	67.75%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5595	55.95%
skin sensitisation	+	0.6444	64.44%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.6655	66.55%
Acute Oral Toxicity (c)	III	0.6950	69.50%
Estrogen receptor binding	-	0.8105	81.05%
Androgen receptor binding	-	0.5335	53.35%
Thyroid receptor binding	-	0.6199	61.99%
Glucocorticoid receptor binding	-	0.6953	69.53%
Aromatase binding	-	0.5957	59.57%
PPAR gamma	-	0.8204	82.04%
Honey bee toxicity	-	0.8412	84.12%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9888	98.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.64%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.28%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.05%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.82%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	86.83%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.88%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	85.59%	90.17%
CHEMBL2581	P07339	Cathepsin D	85.17%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.95%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.16%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.73%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85230924
• LOTUS: LTS0136961
• wikiData: Q104199684