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

Details

• Internal ID: ea9952b3-37cf-4634-9a3b-0d13260d3d40
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: 17-(5-ethyl-6-methylhept-3-yn-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES (Canonical): CCC(C#CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C
• SMILES (Isomeric): CCC(C#CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C
• InChI: InChI=1S/C29H46O/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/h11,19-23,25-27,30H,7,10,12-18H2,1-6H3
• InChI Key: CERBNCOOEAIBFQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₆O
• Molecular Weight: 410.70 g/mol
• Exact Mass: 410.354866087 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 8.10
• Atomic LogP (AlogP): 7.25
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 3

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	+	0.6023	60.23%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.4858	48.58%
OATP2B1 inhibitior	-	0.7228	72.28%
OATP1B1 inhibitior	+	0.8382	83.82%
OATP1B3 inhibitior	+	0.9806	98.06%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6978	69.78%
P-glycoprotein inhibitior	-	0.5583	55.83%
P-glycoprotein substrate	+	0.5129	51.29%
CYP3A4 substrate	+	0.6307	63.07%
CYP2C9 substrate	+	0.5811	58.11%
CYP2D6 substrate	-	0.7194	71.94%
CYP3A4 inhibition	-	0.6681	66.81%
CYP2C9 inhibition	-	0.7852	78.52%
CYP2C19 inhibition	+	0.5842	58.42%
CYP2D6 inhibition	-	0.9141	91.41%
CYP1A2 inhibition	-	0.8888	88.88%
CYP2C8 inhibition	-	0.6485	64.85%
CYP inhibitory promiscuity	+	0.6943	69.43%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6009	60.09%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9337	93.37%
Skin irritation	+	0.5383	53.83%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3958	39.58%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6650	66.50%
skin sensitisation	+	0.5393	53.93%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.7348	73.48%
Acute Oral Toxicity (c)	III	0.6546	65.46%
Estrogen receptor binding	+	0.7692	76.92%
Androgen receptor binding	+	0.5359	53.59%
Thyroid receptor binding	+	0.6476	64.76%
Glucocorticoid receptor binding	+	0.7706	77.06%
Aromatase binding	-	0.5500	55.00%
PPAR gamma	+	0.5455	54.55%
Honey bee toxicity	-	0.8199	81.99%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9947	99.47%

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	98.45%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	98.23%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.27%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.65%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.82%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.34%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.20%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.32%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.17%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.53%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.22%	96.61%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.13%	96.38%
CHEMBL1977	P11473	Vitamin D receptor	86.05%	99.43%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.68%	93.56%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	84.53%	88.81%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.38%	92.62%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.76%	92.86%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.60%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.06%	95.89%
CHEMBL268	P43235	Cathepsin K	82.82%	96.85%
CHEMBL1871	P10275	Androgen Receptor	82.80%	96.43%
CHEMBL1937	Q92769	Histone deacetylase 2	82.60%	94.75%
CHEMBL2581	P07339	Cathepsin D	82.58%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.31%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.26%	95.58%

Plants that contains it

• Gynostemma pentaphyllum

Cross-Links

• PubChem: 85574845
• LOTUS: LTS0041388
• wikiData: Q104955971