1-[3-hydroxy-5-(2-hydroxypropan-2-yl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl]ethanone

Details

• Internal ID: c57a0cce-02ec-4fa7-a618-6cb2746d96a0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 1-[3-hydroxy-5-(2-hydroxypropan-2-yl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl]ethanone
• SMILES (Canonical): CC(=O)C12CC(CCC1(CCC2O)C)C(C)(C)O
• SMILES (Isomeric): CC(=O)C12CC(CCC1(CCC2O)C)C(C)(C)O
• InChI: InChI=1S/C15H26O3/c1-10(16)15-9-11(13(2,3)18)5-7-14(15,4)8-6-12(15)17/h11-12,17-18H,5-9H2,1-4H3
• InChI Key: MVIRDLIVVBWEQK-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: 2.00
• Atomic LogP (AlogP): 2.29
• 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	+	0.9964	99.64%
Caco-2	+	0.7714	77.14%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7481	74.81%
OATP2B1 inhibitior	-	0.8489	84.89%
OATP1B1 inhibitior	+	0.9407	94.07%
OATP1B3 inhibitior	+	0.9628	96.28%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.8969	89.69%
P-glycoprotein inhibitior	-	0.9540	95.40%
P-glycoprotein substrate	-	0.8846	88.46%
CYP3A4 substrate	+	0.5931	59.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7791	77.91%
CYP3A4 inhibition	-	0.9038	90.38%
CYP2C9 inhibition	-	0.7796	77.96%
CYP2C19 inhibition	-	0.9074	90.74%
CYP2D6 inhibition	-	0.9748	97.48%
CYP1A2 inhibition	-	0.6655	66.55%
CYP2C8 inhibition	-	0.8666	86.66%
CYP inhibitory promiscuity	-	0.9669	96.69%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5849	58.49%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.5628	56.28%
Skin irritation	+	0.7073	70.73%
Skin corrosion	-	0.9231	92.31%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7501	75.01%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.5892	58.92%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.5158	51.58%
Acute Oral Toxicity (c)	III	0.3517	35.17%
Estrogen receptor binding	-	0.5956	59.56%
Androgen receptor binding	-	0.5380	53.80%
Thyroid receptor binding	-	0.4921	49.21%
Glucocorticoid receptor binding	-	0.5727	57.27%
Aromatase binding	-	0.6831	68.31%
PPAR gamma	-	0.8632	86.32%
Honey bee toxicity	-	0.8426	84.26%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9438	94.38%

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	97.54%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.61%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.69%	96.09%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	87.89%	100.00%
CHEMBL1871	P10275	Androgen Receptor	87.58%	96.43%
CHEMBL4040	P28482	MAP kinase ERK2	87.10%	83.82%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.80%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.85%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.08%	89.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.58%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.20%	97.09%
CHEMBL2581	P07339	Cathepsin D	80.50%	98.95%

Plants that contains it

• Chiliadenus montanus

Cross-Links

• PubChem: 14705660
• LOTUS: LTS0227593
• wikiData: Q105173052