(3S,3aS,4S,7aR)-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one

Details

• Internal ID: 9fe1e761-cad5-4184-b408-84f4ec271868
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3S,3aS,4S,7aR)-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one
• InChI: InChI=1S/C15H24O2/c1-8(2)11-6-5-9(3)12-7-13(17)14(10(4)16)15(11)12/h8,10-12,14-16H,3,5-7H2,1-2,4H3/t10-,11-,12-,14-,15-/m0/s1
• InChI Key: QHULNVGBGHEMKS-YLXLXVFQSA-N
• Popularity: 3 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: 3.00
• Atomic LogP (AlogP): 2.81
• 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	+	0.9966	99.66%
Caco-2	+	0.6492	64.92%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6379	63.79%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.8959	89.59%
OATP1B3 inhibitior	+	0.8748	87.48%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9549	95.49%
P-glycoprotein inhibitior	-	0.9287	92.87%
P-glycoprotein substrate	-	0.8988	89.88%
CYP3A4 substrate	-	0.5132	51.32%
CYP2C9 substrate	-	0.8348	83.48%
CYP2D6 substrate	-	0.7470	74.70%
CYP3A4 inhibition	-	0.8758	87.58%
CYP2C9 inhibition	-	0.8744	87.44%
CYP2C19 inhibition	-	0.7592	75.92%
CYP2D6 inhibition	-	0.9427	94.27%
CYP1A2 inhibition	-	0.5564	55.64%
CYP2C8 inhibition	-	0.9426	94.26%
CYP inhibitory promiscuity	-	0.8471	84.71%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6049	60.49%
Eye corrosion	-	0.9558	95.58%
Eye irritation	+	0.8409	84.09%
Skin irritation	+	0.6336	63.36%
Skin corrosion	-	0.9635	96.35%
Ames mutagenesis	-	0.8470	84.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5903	59.03%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	+	0.6012	60.12%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6140	61.40%
Acute Oral Toxicity (c)	III	0.6357	63.57%
Estrogen receptor binding	-	0.7651	76.51%
Androgen receptor binding	+	0.5250	52.50%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5979	59.79%
Aromatase binding	-	0.9257	92.57%
PPAR gamma	-	0.8640	86.40%
Honey bee toxicity	-	0.9238	92.38%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9785	97.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.19%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.46%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.67%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.20%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.63%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.29%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.58%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.18%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.05%	95.89%
CHEMBL1907	P15144	Aminopeptidase N	81.31%	93.31%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.64%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.44%	96.47%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.20%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14414551
• LOTUS: LTS0234939
• wikiData: Q105221149