N-[17-[1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3,4-dimethylpent-3-enamide

Details

• Internal ID: 7dcd54a7-75c3-416d-87f9-b5640c66717d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids
• IUPAC Name: N-[17-[1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3,4-dimethylpent-3-enamide
• SMILES (Canonical): CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4O)NC(=O)CC(=C(C)C)C)C)C)N(C)C
• SMILES (Isomeric): CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4O)NC(=O)CC(=C(C)C)C)C)C)N(C)C
• InChI: InChI=1S/C30H52N2O2/c1-18(2)19(3)17-27(33)31-26-14-16-30(6)24-13-15-29(5)22(20(4)32(7)8)11-12-23(29)21(24)9-10-25(30)28(26)34/h20-26,28,34H,9-17H2,1-8H3,(H,31,33)
• InChI Key: XQXRSAUBFZAXNF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₂N₂O₂
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.40287891 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 7.00
• Atomic LogP (AlogP): 5.80
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9806	98.06%
Caco-2	-	0.7237	72.37%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6389	63.89%
OATP2B1 inhibitior	-	0.5659	56.59%
OATP1B1 inhibitior	+	0.8250	82.50%
OATP1B3 inhibitior	+	0.9358	93.58%
MATE1 inhibitior	-	0.8297	82.97%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.8634	86.34%
P-glycoprotein inhibitior	-	0.4716	47.16%
P-glycoprotein substrate	-	0.5462	54.62%
CYP3A4 substrate	+	0.7341	73.41%
CYP2C9 substrate	-	0.8006	80.06%
CYP2D6 substrate	-	0.6686	66.86%
CYP3A4 inhibition	-	0.5345	53.45%
CYP2C9 inhibition	-	0.6017	60.17%
CYP2C19 inhibition	-	0.6889	68.89%
CYP2D6 inhibition	-	0.8002	80.02%
CYP1A2 inhibition	-	0.8473	84.73%
CYP2C8 inhibition	-	0.8585	85.85%
CYP inhibitory promiscuity	-	0.6365	63.65%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5905	59.05%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.9550	95.50%
Skin irritation	-	0.7262	72.62%
Skin corrosion	-	0.8683	86.83%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4371	43.71%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.5688	56.88%
skin sensitisation	-	0.8428	84.28%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.7121	71.21%
Acute Oral Toxicity (c)	III	0.5356	53.56%
Estrogen receptor binding	+	0.6753	67.53%
Androgen receptor binding	+	0.6999	69.99%
Thyroid receptor binding	+	0.6195	61.95%
Glucocorticoid receptor binding	+	0.7019	70.19%
Aromatase binding	+	0.7300	73.00%
PPAR gamma	+	0.7028	70.28%
Honey bee toxicity	-	0.7340	73.40%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9317	93.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL204	P00734	Thrombin	98.18%	96.01%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.76%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.75%	95.93%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.58%	96.77%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.09%	96.38%
CHEMBL2581	P07339	Cathepsin D	92.87%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	92.58%	90.17%
CHEMBL237	P41145	Kappa opioid receptor	92.53%	98.10%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.70%	96.61%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	89.49%	94.33%
CHEMBL2179	P04062	Beta-glucocerebrosidase	88.90%	85.31%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.97%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.42%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.40%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.39%	95.89%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.23%	98.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.22%	93.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	87.13%	97.50%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	86.64%	85.11%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.71%	100.00%
CHEMBL236	P41143	Delta opioid receptor	85.30%	99.35%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.12%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.01%	91.11%
CHEMBL5255	O00206	Toll-like receptor 4	84.87%	92.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.58%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	84.28%	91.19%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.36%	97.47%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	83.19%	89.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.04%	93.03%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.78%	91.03%
CHEMBL1075317	P61964	WD repeat-containing protein 5	82.37%	96.33%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.37%	89.05%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.23%	95.36%
CHEMBL1871	P10275	Androgen Receptor	81.02%	96.43%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.85%	82.69%
CHEMBL5028	O14672	ADAM10	80.52%	97.50%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.43%	98.05%
CHEMBL2514	O95665	Neurotensin receptor 2	80.21%	100.00%

Plants that contains it

• Pachysandra axillaris

Cross-Links

• PubChem: 75244641
• LOTUS: LTS0269080
• wikiData: Q105340206