[7-(2-Hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[5-(2-methylprop-1-enyl)oxolan-3-yl]-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-9-yl] 2-hydroxy-3-methylpentanoate

Details

• Internal ID: a6b0b932-e8b0-4fbd-bc56-38b8934590bf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[5-(2-methylprop-1-enyl)oxolan-3-yl]-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-9-yl] 2-hydroxy-3-methylpentanoate
• InChI: InChI=1S/C37H60O7/c1-11-23(4)32(39)33(40)44-30-20-29(34(5,6)41)36(8,17-15-31(38)42-10)28-14-16-35(7)26(12-13-27(35)37(28,30)9)24-19-25(43-21-24)18-22(2)3/h13,18,23-26,28-30,32,39,41H,11-12,14-17,19-21H2,1-10H3
• InChI Key: SCOHMQDRAZPUAU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₀O₇
• Molecular Weight: 616.90 g/mol
• Exact Mass: 616.43390425 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 7.20
• Atomic LogP (AlogP): 6.80
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9937	99.37%
Caco-2	-	0.7774	77.74%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8829	88.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8245	82.45%
OATP1B3 inhibitior	+	0.9298	92.98%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7114	71.14%
BSEP inhibitior	+	0.9307	93.07%
P-glycoprotein inhibitior	+	0.7893	78.93%
P-glycoprotein substrate	+	0.7252	72.52%
CYP3A4 substrate	+	0.7324	73.24%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8607	86.07%
CYP3A4 inhibition	+	0.6937	69.37%
CYP2C9 inhibition	-	0.6268	62.68%
CYP2C19 inhibition	-	0.8081	80.81%
CYP2D6 inhibition	-	0.9090	90.90%
CYP1A2 inhibition	-	0.8039	80.39%
CYP2C8 inhibition	+	0.7670	76.70%
CYP inhibitory promiscuity	-	0.5628	56.28%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5316	53.16%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9242	92.42%
Skin irritation	-	0.5578	55.78%
Skin corrosion	-	0.9460	94.60%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3843	38.43%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.5726	57.26%
skin sensitisation	-	0.9009	90.09%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.8904	89.04%
Acute Oral Toxicity (c)	III	0.4835	48.35%
Estrogen receptor binding	+	0.7393	73.93%
Androgen receptor binding	+	0.7191	71.91%
Thyroid receptor binding	-	0.5319	53.19%
Glucocorticoid receptor binding	+	0.7632	76.32%
Aromatase binding	+	0.6896	68.96%
PPAR gamma	+	0.6450	64.50%
Honey bee toxicity	-	0.6179	61.79%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9963	99.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.95%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.47%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.42%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.11%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.95%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	95.28%	97.21%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.36%	85.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	93.35%	91.07%
CHEMBL2581	P07339	Cathepsin D	93.22%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.06%	100.00%
CHEMBL5028	O14672	ADAM10	90.76%	97.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.85%	93.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.67%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.28%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	88.06%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.94%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.88%	89.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.43%	89.05%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.17%	96.90%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.99%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.29%	95.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.61%	89.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.50%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.46%	96.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.65%	85.31%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.54%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.53%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.30%	94.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.50%	82.69%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.50%	97.29%
CHEMBL3401	O75469	Pregnane X receptor	80.10%	94.73%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.09%	85.30%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.08%	82.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.07%	99.17%

Plants that contains it

• Aglaia argentea

Cross-Links

• PubChem: 73804848
• LOTUS: LTS0062235
• wikiData: Q105250311