1-(4,7-dihydroxy-4-methyl-7-propan-2-yl-2,3,3a,5,6,7a-hexahydro-1H-inden-1-yl)ethanone

Details

• Internal ID: 46c164fa-e61f-4026-a7f8-9ec5e85d12c2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1-(4,7-dihydroxy-4-methyl-7-propan-2-yl-2,3,3a,5,6,7a-hexahydro-1H-inden-1-yl)ethanone
• SMILES (Canonical): CC(C)C1(CCC(C2C1C(CC2)C(=O)C)(C)O)O
• SMILES (Isomeric): CC(C)C1(CCC(C2C1C(CC2)C(=O)C)(C)O)O
• InChI: InChI=1S/C15H26O3/c1-9(2)15(18)8-7-14(4,17)12-6-5-11(10(3)16)13(12)15/h9,11-13,17-18H,5-8H2,1-4H3
• InChI Key: RCNOIOFNNXAZMP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.15
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	-	0.5173	51.73%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7473	74.73%
OATP2B1 inhibitior	-	0.8472	84.72%
OATP1B1 inhibitior	+	0.9294	92.94%
OATP1B3 inhibitior	+	0.9635	96.35%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.9058	90.58%
P-glycoprotein inhibitior	-	0.9381	93.81%
P-glycoprotein substrate	-	0.8681	86.81%
CYP3A4 substrate	+	0.6323	63.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7737	77.37%
CYP3A4 inhibition	-	0.9170	91.70%
CYP2C9 inhibition	-	0.8109	81.09%
CYP2C19 inhibition	-	0.9365	93.65%
CYP2D6 inhibition	-	0.9713	97.13%
CYP1A2 inhibition	-	0.7543	75.43%
CYP2C8 inhibition	-	0.9018	90.18%
CYP inhibitory promiscuity	-	0.9664	96.64%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6459	64.59%
Eye corrosion	-	0.9743	97.43%
Eye irritation	-	0.6177	61.77%
Skin irritation	+	0.6397	63.97%
Skin corrosion	-	0.9398	93.98%
Ames mutagenesis	-	0.7660	76.60%
Human Ether-a-go-go-Related Gene inhibition	-	0.7937	79.37%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.6162	61.62%
skin sensitisation	+	0.5249	52.49%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.6519	65.19%
Acute Oral Toxicity (c)	III	0.7059	70.59%
Estrogen receptor binding	+	0.6075	60.75%
Androgen receptor binding	+	0.5391	53.91%
Thyroid receptor binding	-	0.5780	57.80%
Glucocorticoid receptor binding	+	0.5930	59.30%
Aromatase binding	-	0.7517	75.17%
PPAR gamma	-	0.8857	88.57%
Honey bee toxicity	-	0.7160	71.60%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9121	91.21%

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	97.49%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.17%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.77%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	90.94%	91.19%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.51%	96.38%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.27%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.84%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.64%	91.11%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.87%	95.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.79%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.62%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.41%	94.75%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.14%	93.04%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.83%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.32%	96.95%

Plants that contains it

• Ocotea porosa

Cross-Links

• PubChem: 162968632
• LOTUS: LTS0190086
• wikiData: Q105233822