1-[(1R,3aS,7S,7aS)-7-hydroxy-3a,7-dimethyl-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one

Details

• Internal ID: 6a87c28d-b902-4ad1-a8c1-3fe345832679
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1-[(1R,3aS,7S,7aS)-7-hydroxy-3a,7-dimethyl-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one
• InChI: InChI=1S/C15H26O2/c1-10(2)12(16)11-6-9-14(3)7-5-8-15(4,17)13(11)14/h10-11,13,17H,5-9H2,1-4H3/t11-,13-,14-,15-/m0/s1
• InChI Key: AUABALVLEYWUSM-MXAVVETBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.18
• 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	+	0.7594	75.94%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6565	65.65%
OATP2B1 inhibitior	-	0.8423	84.23%
OATP1B1 inhibitior	+	0.9577	95.77%
OATP1B3 inhibitior	+	0.9626	96.26%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.8802	88.02%
P-glycoprotein inhibitior	-	0.8647	86.47%
P-glycoprotein substrate	-	0.9335	93.35%
CYP3A4 substrate	+	0.5102	51.02%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7949	79.49%
CYP3A4 inhibition	-	0.9379	93.79%
CYP2C9 inhibition	-	0.7434	74.34%
CYP2C19 inhibition	-	0.8609	86.09%
CYP2D6 inhibition	-	0.9686	96.86%
CYP1A2 inhibition	-	0.6377	63.77%
CYP2C8 inhibition	-	0.9355	93.55%
CYP inhibitory promiscuity	-	0.9750	97.50%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6374	63.74%
Eye corrosion	-	0.9429	94.29%
Eye irritation	+	0.6298	62.98%
Skin irritation	+	0.7280	72.80%
Skin corrosion	-	0.9285	92.85%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7338	73.38%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5015	50.15%
skin sensitisation	+	0.6735	67.35%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.5963	59.63%
Acute Oral Toxicity (c)	III	0.8292	82.92%
Estrogen receptor binding	-	0.4939	49.39%
Androgen receptor binding	+	0.5326	53.26%
Thyroid receptor binding	-	0.5358	53.58%
Glucocorticoid receptor binding	-	0.6346	63.46%
Aromatase binding	-	0.6296	62.96%
PPAR gamma	-	0.7511	75.11%
Honey bee toxicity	-	0.9218	92.18%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.8598	85.98%

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%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.16%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.01%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.64%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.59%	96.61%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.94%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.57%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.34%	99.23%
CHEMBL4072	P07858	Cathepsin B	85.05%	93.67%
CHEMBL2581	P07339	Cathepsin D	84.22%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.02%	93.04%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.69%	82.69%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.68%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.87%	100.00%

Plants that contains it

• Chiloscyphus pallescens

Cross-Links

• PubChem: 15715077
• LOTUS: LTS0264688
• wikiData: Q104918778