[17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] heptadec-16-en-12-ynoate

Details

• Internal ID: 6991c56a-d6fc-49c0-980a-09715484ff0f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] heptadec-16-en-12-ynoate
• InChI: InChI=1S/C46H74O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)36(5)24-25-37(9-2)35(3)4/h8,24-26,35-37,39-43H,1,9-11,14-23,27-34H2,2-7H3
• InChI Key: QZSGEPQHRMOJIE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₄O₂
• Molecular Weight: 659.10 g/mol
• Exact Mass: 658.56888160 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 15.30
• Atomic LogP (AlogP): 13.22
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 18

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	-	0.8142	81.42%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5357	53.57%
OATP2B1 inhibitior	-	0.5695	56.95%
OATP1B1 inhibitior	+	0.8752	87.52%
OATP1B3 inhibitior	+	0.8802	88.02%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9884	98.84%
P-glycoprotein inhibitior	+	0.7612	76.12%
P-glycoprotein substrate	+	0.6644	66.44%
CYP3A4 substrate	+	0.7509	75.09%
CYP2C9 substrate	-	0.8111	81.11%
CYP2D6 substrate	-	0.8701	87.01%
CYP3A4 inhibition	-	0.6386	63.86%
CYP2C9 inhibition	-	0.7702	77.02%
CYP2C19 inhibition	+	0.8362	83.62%
CYP2D6 inhibition	-	0.9101	91.01%
CYP1A2 inhibition	-	0.8809	88.09%
CYP2C8 inhibition	+	0.7338	73.38%
CYP inhibitory promiscuity	+	0.5541	55.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5727	57.27%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.9037	90.37%
Skin irritation	-	0.5683	56.83%
Skin corrosion	-	0.9736	97.36%
Ames mutagenesis	-	0.8070	80.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6592	65.92%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.5556	55.56%
skin sensitisation	+	0.5241	52.41%
Respiratory toxicity	+	0.9333	93.33%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.7674	76.74%
Acute Oral Toxicity (c)	III	0.7976	79.76%
Estrogen receptor binding	+	0.7962	79.62%
Androgen receptor binding	+	0.7260	72.60%
Thyroid receptor binding	-	0.5745	57.45%
Glucocorticoid receptor binding	+	0.5978	59.78%
Aromatase binding	+	0.5376	53.76%
PPAR gamma	+	0.6093	60.93%
Honey bee toxicity	-	0.7044	70.44%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7124	71.24%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.53%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.42%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.05%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.05%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	95.50%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.56%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.14%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.70%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.08%	96.38%
CHEMBL202	P00374	Dihydrofolate reductase	89.96%	89.92%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.84%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	89.52%	92.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.44%	93.56%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	89.30%	92.95%
CHEMBL1871	P10275	Androgen Receptor	88.91%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.52%	97.09%
CHEMBL236	P41143	Delta opioid receptor	87.81%	99.35%
CHEMBL299	P17252	Protein kinase C alpha	87.16%	98.03%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.35%	96.47%
CHEMBL2996	Q05655	Protein kinase C delta	85.47%	97.79%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.10%	97.50%
CHEMBL221	P23219	Cyclooxygenase-1	85.01%	90.17%
CHEMBL5028	O14672	ADAM10	84.90%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.37%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.93%	90.71%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.86%	89.05%
CHEMBL226	P30542	Adenosine A1 receptor	83.72%	95.93%
CHEMBL1829	O15379	Histone deacetylase 3	83.68%	95.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.37%	86.33%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.37%	94.08%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.32%	100.00%
CHEMBL321	P14780	Matrix metalloproteinase 9	83.00%	92.12%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.90%	92.86%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.05%	91.07%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.74%	95.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.46%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	80.36%	94.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.28%	94.33%
CHEMBL240	Q12809	HERG	80.09%	89.76%

Plants that contains it

• Scleropyrum pentandrum

Cross-Links

• PubChem: 72990239
• LOTUS: LTS0067914
• wikiData: Q105232337