1-[(3aS,4S,7R,7aR)-7a-hydroxy-7-methyl-4-propan-2-yl-1,3a,4,5,6,7-hexahydroinden-2-yl]ethanone

Details

• Internal ID: ba3a402e-6ecc-4146-bbef-b462ab4980c0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1-[(3aS,4S,7R,7aR)-7a-hydroxy-7-methyl-4-propan-2-yl-1,3a,4,5,6,7-hexahydroinden-2-yl]ethanone
• InChI: InChI=1S/C15H24O2/c1-9(2)13-6-5-10(3)15(17)8-12(11(4)16)7-14(13)15/h7,9-10,13-14,17H,5-6,8H2,1-4H3/t10-,13+,14-,15-/m1/s1
• InChI Key: SUWIUWGENXLECJ-AQNFWKISSA-N
• Popularity: 2 references 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): 37.30 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

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	+	0.8699	86.99%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7058	70.58%
OATP2B1 inhibitior	-	0.8498	84.98%
OATP1B1 inhibitior	+	0.9400	94.00%
OATP1B3 inhibitior	+	0.9410	94.10%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.8951	89.51%
P-glycoprotein inhibitior	-	0.9293	92.93%
P-glycoprotein substrate	-	0.7782	77.82%
CYP3A4 substrate	-	0.5061	50.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8829	88.29%
CYP3A4 inhibition	-	0.8604	86.04%
CYP2C9 inhibition	-	0.8694	86.94%
CYP2C19 inhibition	-	0.8047	80.47%
CYP2D6 inhibition	-	0.9544	95.44%
CYP1A2 inhibition	-	0.8168	81.68%
CYP2C8 inhibition	-	0.9798	97.98%
CYP inhibitory promiscuity	-	0.8721	87.21%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5151	51.51%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.8117	81.17%
Skin irritation	+	0.7837	78.37%
Skin corrosion	-	0.9674	96.74%
Ames mutagenesis	-	0.8170	81.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5695	56.95%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5325	53.25%
skin sensitisation	+	0.6585	65.85%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6065	60.65%
Acute Oral Toxicity (c)	III	0.7219	72.19%
Estrogen receptor binding	-	0.7887	78.87%
Androgen receptor binding	-	0.5774	57.74%
Thyroid receptor binding	-	0.5961	59.61%
Glucocorticoid receptor binding	-	0.7533	75.33%
Aromatase binding	-	0.8497	84.97%
PPAR gamma	-	0.8433	84.33%
Honey bee toxicity	-	0.9085	90.85%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9756	97.56%

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	96.31%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.68%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.39%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.93%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.16%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.30%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	83.41%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.72%	93.04%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.99%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.95%	100.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.15%	94.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16086512
• LOTUS: LTS0003512
• wikiData: Q105261552