Hexahydro-3a,5,5-trimethyl-6-(3-oxobutyl)-1(2h)-pentalenone

Details

• Internal ID: a8cfcaaa-2667-43d0-9525-94bb8a10f812
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: 3a,5,5-trimethyl-6-(3-oxobutyl)-3,4,6,6a-tetrahydro-2H-pentalen-1-one
• InChI: InChI=1S/C15H24O2/c1-10(16)5-6-11-13-12(17)7-8-15(13,4)9-14(11,2)3/h11,13H,5-9H2,1-4H3
• InChI Key: GTUMAHOVZNSHNI-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.39
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	+	0.9144	91.44%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6718	67.18%
OATP2B1 inhibitior	-	0.8424	84.24%
OATP1B1 inhibitior	+	0.9075	90.75%
OATP1B3 inhibitior	+	0.9528	95.28%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.7175	71.75%
P-glycoprotein inhibitior	-	0.8602	86.02%
P-glycoprotein substrate	-	0.9168	91.68%
CYP3A4 substrate	+	0.5353	53.53%
CYP2C9 substrate	-	0.7813	78.13%
CYP2D6 substrate	-	0.7531	75.31%
CYP3A4 inhibition	-	0.9365	93.65%
CYP2C9 inhibition	-	0.9029	90.29%
CYP2C19 inhibition	-	0.9252	92.52%
CYP2D6 inhibition	-	0.9634	96.34%
CYP1A2 inhibition	-	0.8595	85.95%
CYP2C8 inhibition	-	0.9437	94.37%
CYP inhibitory promiscuity	-	0.9659	96.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6824	68.24%
Eye corrosion	-	0.8842	88.42%
Eye irritation	+	0.5994	59.94%
Skin irritation	+	0.5253	52.53%
Skin corrosion	-	0.8877	88.77%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4935	49.35%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5627	56.27%
skin sensitisation	+	0.8379	83.79%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.5137	51.37%
Acute Oral Toxicity (c)	III	0.7258	72.58%
Estrogen receptor binding	-	0.6498	64.98%
Androgen receptor binding	+	0.5512	55.12%
Thyroid receptor binding	-	0.6952	69.52%
Glucocorticoid receptor binding	-	0.7273	72.73%
Aromatase binding	-	0.7727	77.27%
PPAR gamma	-	0.6276	62.76%
Honey bee toxicity	-	0.9096	90.96%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7234	72.34%
Fish aquatic toxicity	+	0.9184	91.84%

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	96.33%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.55%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.51%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.43%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.27%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.70%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	83.34%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.66%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.23%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.20%	96.95%

Plants that contains it

• Artemisia chamaemelifolia

Cross-Links

• PubChem: 129682005
• LOTUS: LTS0204479
• wikiData: Q105019489