(3S,7R)-1,4-epi-3,7-dihydroxyacoren-10-one

Details

• Internal ID: e3a0bf44-298f-4e67-bf4f-5872e9987b25
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (1S,2S,4R,5S,7R)-2,7-dihydroxy-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-8-en-10-one
• InChI: InChI=1S/C15H24O3/c1-8(2)11-6-12(16)10(4)15(11)7-13(17)9(3)5-14(15)18/h5,8,10-13,16-17H,6-7H2,1-4H3/t10-,11-,12+,13-,15-/m1/s1
• InChI Key: VXNBSBUJKPFQKE-ZHZXCYKASA-N
• Popularity: 2 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: 1.50
• Atomic LogP (AlogP): 1.93
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.5846	58.46%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7440	74.40%
OATP2B1 inhibitior	-	0.8510	85.10%
OATP1B1 inhibitior	+	0.9465	94.65%
OATP1B3 inhibitior	+	0.9545	95.45%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9228	92.28%
P-glycoprotein inhibitior	-	0.9463	94.63%
P-glycoprotein substrate	-	0.5973	59.73%
CYP3A4 substrate	+	0.5131	51.31%
CYP2C9 substrate	-	0.7829	78.29%
CYP2D6 substrate	-	0.8663	86.63%
CYP3A4 inhibition	-	0.8575	85.75%
CYP2C9 inhibition	-	0.8831	88.31%
CYP2C19 inhibition	-	0.8229	82.29%
CYP2D6 inhibition	-	0.9436	94.36%
CYP1A2 inhibition	-	0.9159	91.59%
CYP2C8 inhibition	-	0.9794	97.94%
CYP inhibitory promiscuity	-	0.8579	85.79%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8530	85.30%
Carcinogenicity (trinary)	Non-required	0.5526	55.26%
Eye corrosion	-	0.9841	98.41%
Eye irritation	-	0.9460	94.60%
Skin irritation	+	0.6619	66.19%
Skin corrosion	-	0.9530	95.30%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6189	61.89%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5130	51.30%
skin sensitisation	+	0.6287	62.87%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7885	78.85%
Acute Oral Toxicity (c)	III	0.5700	57.00%
Estrogen receptor binding	-	0.7170	71.70%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.4947	49.47%
Glucocorticoid receptor binding	-	0.5460	54.60%
Aromatase binding	-	0.8402	84.02%
PPAR gamma	-	0.7470	74.70%
Honey bee toxicity	-	0.8043	80.43%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9739	97.39%

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	96.91%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.45%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.26%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.74%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.12%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.99%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.32%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.31%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.95%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.22%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.30%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.71%	94.45%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.24%	93.03%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.48%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132500219
• LOTUS: LTS0064995
• wikiData: Q105298590