3,3a,5,5-tetramethyl-3b,4-dihydro-3H-cyclopenta[a]pentalene-2,6-dione

Details

• Internal ID: 34745042-1550-4f64-832f-364c00f54064
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes
• IUPAC Name: 3,3a,5,5-tetramethyl-3b,4-dihydro-3H-cyclopenta[a]pentalene-2,6-dione
• InChI: InChI=1S/C15H18O2/c1-8-12(16)6-9-5-10-11(15(8,9)4)7-14(2,3)13(10)17/h5-6,8,11H,7H2,1-4H3
• InChI Key: SIDZVYUQRUPESE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.69
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

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	+	0.8247	82.47%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5112	51.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8774	87.74%
OATP1B3 inhibitior	+	0.9475	94.75%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7868	78.68%
P-glycoprotein inhibitior	-	0.9447	94.47%
P-glycoprotein substrate	-	0.8207	82.07%
CYP3A4 substrate	+	0.5172	51.72%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8716	87.16%
CYP3A4 inhibition	-	0.8837	88.37%
CYP2C9 inhibition	-	0.8388	83.88%
CYP2C19 inhibition	-	0.7839	78.39%
CYP2D6 inhibition	-	0.9058	90.58%
CYP1A2 inhibition	-	0.7033	70.33%
CYP2C8 inhibition	-	0.9406	94.06%
CYP inhibitory promiscuity	-	0.7630	76.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8817	88.17%
Carcinogenicity (trinary)	Non-required	0.4560	45.60%
Eye corrosion	-	0.9444	94.44%
Eye irritation	-	0.6182	61.82%
Skin irritation	+	0.6158	61.58%
Skin corrosion	-	0.9025	90.25%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4867	48.67%
Micronuclear	-	0.8326	83.26%
Hepatotoxicity	+	0.7408	74.08%
skin sensitisation	+	0.8635	86.35%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6005	60.05%
Estrogen receptor binding	-	0.5690	56.90%
Androgen receptor binding	+	0.5345	53.45%
Thyroid receptor binding	+	0.5543	55.43%
Glucocorticoid receptor binding	-	0.7149	71.49%
Aromatase binding	-	0.6889	68.89%
PPAR gamma	-	0.6468	64.68%
Honey bee toxicity	-	0.8246	82.46%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9678	96.78%

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	90.45%	91.11%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	89.82%	94.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.29%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.77%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.53%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.30%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.13%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.72%	96.09%
CHEMBL2581	P07339	Cathepsin D	83.46%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	83.04%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.47%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74322996
• LOTUS: LTS0165798
• wikiData: Q104665520