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

Details

• Internal ID: bbc79c98-b310-46a4-9616-3a2333e34954
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: 17-(5-ethyl-6-methylhept-6-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES (Canonical): CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C(=C)C
• SMILES (Isomeric): CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C(=C)C
• InChI: InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h20-27,30H,2,7-18H2,1,3-6H3
• InChI Key: KLBGJWZOEBVXJL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₅₀O
• Molecular Weight: 414.70 g/mol
• Exact Mass: 414.386166214 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 10.10
• Atomic LogP (AlogP): 8.02
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• 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	-	0.5225	52.25%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Lysosomes	0.6929	69.29%
OATP2B1 inhibitior	-	0.5748	57.48%
OATP1B1 inhibitior	-	0.3420	34.20%
OATP1B3 inhibitior	+	0.9140	91.40%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6403	64.03%
P-glycoprotein inhibitior	-	0.5517	55.17%
P-glycoprotein substrate	+	0.6138	61.38%
CYP3A4 substrate	+	0.7239	72.39%
CYP2C9 substrate	-	0.6499	64.99%
CYP2D6 substrate	-	0.6843	68.43%
CYP3A4 inhibition	-	0.6594	65.94%
CYP2C9 inhibition	-	0.8230	82.30%
CYP2C19 inhibition	-	0.7363	73.63%
CYP2D6 inhibition	-	0.9362	93.62%
CYP1A2 inhibition	-	0.8586	85.86%
CYP2C8 inhibition	-	0.7602	76.02%
CYP inhibitory promiscuity	-	0.5236	52.36%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5948	59.48%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.8995	89.95%
Skin irritation	+	0.5694	56.94%
Skin corrosion	-	0.9368	93.68%
Ames mutagenesis	-	0.7754	77.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4698	46.98%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5613	56.13%
skin sensitisation	+	0.5399	53.99%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.8052	80.52%
Acute Oral Toxicity (c)	III	0.7541	75.41%
Estrogen receptor binding	+	0.6649	66.49%
Androgen receptor binding	+	0.8048	80.48%
Thyroid receptor binding	+	0.6248	62.48%
Glucocorticoid receptor binding	+	0.7740	77.40%
Aromatase binding	+	0.5783	57.83%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.6031	60.31%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9948	99.48%

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	97.70%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.38%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.01%	90.17%
CHEMBL233	P35372	Mu opioid receptor	92.68%	97.93%
CHEMBL237	P41145	Kappa opioid receptor	92.02%	98.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.66%	94.45%
CHEMBL1871	P10275	Androgen Receptor	89.78%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.74%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.41%	100.00%
CHEMBL238	Q01959	Dopamine transporter	89.18%	95.88%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.12%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.38%	82.69%
CHEMBL226	P30542	Adenosine A1 receptor	87.10%	95.93%
CHEMBL240	Q12809	HERG	86.90%	89.76%
CHEMBL2094135	Q96BI3	Gamma-secretase	86.38%	98.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.30%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.72%	96.38%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	85.49%	88.81%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.23%	92.86%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.64%	93.56%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.47%	97.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.22%	89.05%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	82.44%	99.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.63%	100.00%
CHEMBL268	P43235	Cathepsin K	80.95%	96.85%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.80%	90.71%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	80.78%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.67%	96.95%

Plants that contains it

• Helianthus annuus

Cross-Links

• PubChem: 14298789
• LOTUS: LTS0035621
• wikiData: Q105142501