CID 15385560

Details

• Internal ID: 5ca02136-cc6a-4a32-9f86-e2a767d2dfa2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3R,5S,6R)-3-[(2R)-1,2-dihydroxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one
• InChI: InChI=1S/C15H24O3/c1-10-6-13(17)7-11(2)15(10)5-4-12(8-15)14(3,18)9-16/h6,11-12,16,18H,4-5,7-9H2,1-3H3/t11-,12-,14+,15-/m1/s1
• InChI Key: FWLWCLDHPUPCHO-RJZRQDKASA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 62574-30-5
• (3R,5S,6R)-3-[(2R)-1,2-dihydroxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one
• AKOS040760919
• FS-9285

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9892	98.92%
Caco-2	+	0.7188	71.88%
Blood Brain Barrier	+	0.6135	61.35%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7322	73.22%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.8956	89.56%
OATP1B3 inhibitior	+	0.9605	96.05%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5611	56.11%
BSEP inhibitior	-	0.5583	55.83%
P-glycoprotein inhibitior	-	0.9536	95.36%
P-glycoprotein substrate	-	0.8072	80.72%
CYP3A4 substrate	+	0.5864	58.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8891	88.91%
CYP3A4 inhibition	-	0.8052	80.52%
CYP2C9 inhibition	-	0.7754	77.54%
CYP2C19 inhibition	-	0.8764	87.64%
CYP2D6 inhibition	-	0.9149	91.49%
CYP1A2 inhibition	-	0.8626	86.26%
CYP2C8 inhibition	-	0.8402	84.02%
CYP inhibitory promiscuity	-	0.9529	95.29%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6459	64.59%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.8763	87.63%
Skin irritation	-	0.5891	58.91%
Skin corrosion	-	0.9712	97.12%
Ames mutagenesis	-	0.8270	82.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6886	68.86%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5979	59.79%
skin sensitisation	-	0.7189	71.89%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6831	68.31%
Estrogen receptor binding	-	0.7152	71.52%
Androgen receptor binding	-	0.5569	55.69%
Thyroid receptor binding	-	0.5392	53.92%
Glucocorticoid receptor binding	+	0.7444	74.44%
Aromatase binding	+	0.5474	54.74%
PPAR gamma	-	0.7866	78.66%
Honey bee toxicity	-	0.9209	92.09%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.8996	89.96%

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	98.78%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.25%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.99%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.95%	98.95%
CHEMBL1871	P10275	Androgen Receptor	91.67%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.05%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	88.84%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.17%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.12%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.92%	93.04%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.78%	86.00%
CHEMBL1902	P62942	FK506-binding protein 1A	83.53%	97.05%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.15%	90.93%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.92%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.47%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	80.43%	94.75%

Plants that contains it

• Hyoscyamus albus

Cross-Links

• PubChem: 15385560
• LOTUS: LTS0222265
• wikiData: Q105003378