[17-(5-Ethyl-6-methylhept-3-en-2-yl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate

Details

• Internal ID: 72c98986-6067-4148-a27f-dd19ec210b17
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: [17-(5-ethyl-6-methylhept-3-en-2-yl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate
• InChI: InChI=1S/C30H50O2/c1-7-22(19(2)3)9-8-20(4)28-14-15-29-27-12-10-23-18-24(32-21(5)31)11-13-25(23)26(27)16-17-30(28,29)6/h8-9,19-20,22-29H,7,10-18H2,1-6H3
• InChI Key: IFRDAEJUUYTTKR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₂
• Molecular Weight: 442.70 g/mol
• Exact Mass: 442.381080833 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 9.60
• Atomic LogP (AlogP): 8.06
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

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	-	0.6187	61.87%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.4124	41.24%
OATP2B1 inhibitior	-	0.8646	86.46%
OATP1B1 inhibitior	+	0.8826	88.26%
OATP1B3 inhibitior	+	0.9507	95.07%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.7701	77.01%
P-glycoprotein inhibitior	+	0.6590	65.90%
P-glycoprotein substrate	-	0.6241	62.41%
CYP3A4 substrate	+	0.7276	72.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8683	86.83%
CYP3A4 inhibition	-	0.8862	88.62%
CYP2C9 inhibition	-	0.8948	89.48%
CYP2C19 inhibition	+	0.6647	66.47%
CYP2D6 inhibition	-	0.9411	94.11%
CYP1A2 inhibition	-	0.9263	92.63%
CYP2C8 inhibition	-	0.6726	67.26%
CYP inhibitory promiscuity	-	0.6793	67.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5684	56.84%
Eye corrosion	-	0.9785	97.85%
Eye irritation	-	0.9398	93.98%
Skin irritation	-	0.5939	59.39%
Skin corrosion	-	0.9828	98.28%
Ames mutagenesis	-	0.7151	71.51%
Human Ether-a-go-go-Related Gene inhibition	+	0.7125	71.25%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6294	62.94%
skin sensitisation	+	0.6638	66.38%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7282	72.82%
Acute Oral Toxicity (c)	III	0.8259	82.59%
Estrogen receptor binding	+	0.8536	85.36%
Androgen receptor binding	+	0.7065	70.65%
Thyroid receptor binding	-	0.5426	54.26%
Glucocorticoid receptor binding	+	0.6972	69.72%
Aromatase binding	+	0.5306	53.06%
PPAR gamma	+	0.6318	63.18%
Honey bee toxicity	-	0.5791	57.91%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5545	55.45%
Fish aquatic toxicity	+	0.9970	99.70%

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	99.03%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.69%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.94%	94.45%
CHEMBL236	P41143	Delta opioid receptor	95.60%	99.35%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.82%	96.38%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.91%	96.77%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	91.65%	95.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.62%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.91%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.64%	96.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.17%	92.86%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.90%	95.58%
CHEMBL2179	P04062	Beta-glucocerebrosidase	89.20%	85.31%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	89.04%	98.75%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	88.77%	97.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.47%	91.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.39%	96.47%
CHEMBL237	P41145	Kappa opioid receptor	87.20%	98.10%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.07%	82.69%
CHEMBL202	P00374	Dihydrofolate reductase	86.97%	89.92%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.54%	100.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	86.05%	97.47%
CHEMBL340	P08684	Cytochrome P450 3A4	85.47%	91.19%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.91%	89.50%
CHEMBL2581	P07339	Cathepsin D	84.63%	98.95%
CHEMBL5028	O14672	ADAM10	84.10%	97.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.62%	97.21%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.14%	95.71%
CHEMBL284	P27487	Dipeptidyl peptidase IV	82.99%	95.69%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.91%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.90%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.72%	82.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.81%	94.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.16%	93.56%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.10%	95.36%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.06%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.04%	97.29%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	80.29%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74051383
• LOTUS: LTS0005082
• wikiData: Q105112326