Pachysamine E

Details

• Internal ID: 067d0f86-38f7-4e68-b815-b8e66d8a999b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Azasteroids and derivatives
• IUPAC Name: N-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-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-methylbut-2-enamide
• SMILES (Canonical): CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)NC(=O)C=C(C)C)C)C)N(C)C
• SMILES (Isomeric): C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)NC(=O)C=C(C)C)C)C)N(C)C
• InChI: InChI=1S/C28H48N2O/c1-18(2)16-26(31)29-21-12-14-27(4)20(17-21)8-9-22-24-11-10-23(19(3)30(6)7)28(24,5)15-13-25(22)27/h16,19-25H,8-15,17H2,1-7H3,(H,29,31)/t19-,20-,21+,22-,23+,24-,25-,27-,28+/m0/s1
• InChI Key: MGEUOPIPYIANSI-JSAOENQUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₈N₂O
• Molecular Weight: 428.70 g/mol
• Exact Mass: 428.376664159 g/mol
• Topological Polar Surface Area (TPSA): 32.30 Ų
• XlogP: 7.30
• Atomic LogP (AlogP): 6.05
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9919	99.19%
Caco-2	-	0.6347	63.47%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.4323	43.23%
OATP2B1 inhibitior	-	0.7128	71.28%
OATP1B1 inhibitior	+	0.7974	79.74%
OATP1B3 inhibitior	+	0.9313	93.13%
MATE1 inhibitior	-	0.6881	68.81%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.8844	88.44%
P-glycoprotein inhibitior	-	0.4522	45.22%
P-glycoprotein substrate	+	0.5958	59.58%
CYP3A4 substrate	+	0.7412	74.12%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7975	79.75%
CYP3A4 inhibition	-	0.6542	65.42%
CYP2C9 inhibition	-	0.5242	52.42%
CYP2C19 inhibition	-	0.6134	61.34%
CYP2D6 inhibition	-	0.8507	85.07%
CYP1A2 inhibition	-	0.7647	76.47%
CYP2C8 inhibition	-	0.8335	83.35%
CYP inhibitory promiscuity	+	0.5517	55.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6305	63.05%
Eye corrosion	-	0.9802	98.02%
Eye irritation	-	0.9706	97.06%
Skin irritation	-	0.7165	71.65%
Skin corrosion	-	0.8020	80.20%
Ames mutagenesis	-	0.6237	62.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6988	69.88%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.6326	63.26%
skin sensitisation	-	0.8034	80.34%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.8249	82.49%
Acute Oral Toxicity (c)	III	0.5686	56.86%
Estrogen receptor binding	+	0.8873	88.73%
Androgen receptor binding	+	0.7953	79.53%
Thyroid receptor binding	+	0.6352	63.52%
Glucocorticoid receptor binding	+	0.6744	67.44%
Aromatase binding	+	0.7242	72.42%
PPAR gamma	+	0.7023	70.23%
Honey bee toxicity	-	0.6425	64.25%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9873	98.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL204	P00734	Thrombin	98.26%	96.01%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.03%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.14%	96.38%
CHEMBL237	P41145	Kappa opioid receptor	93.88%	98.10%
CHEMBL340	P08684	Cytochrome P450 3A4	91.48%	91.19%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.56%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.56%	100.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	89.47%	97.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.17%	95.89%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.53%	98.75%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.48%	91.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.01%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.59%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.21%	94.33%
CHEMBL236	P41143	Delta opioid receptor	86.95%	99.35%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.58%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.92%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.87%	95.71%
CHEMBL1871	P10275	Androgen Receptor	85.24%	96.43%
CHEMBL268	P43235	Cathepsin K	85.20%	96.85%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.88%	93.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.18%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.12%	89.00%
CHEMBL2514	O95665	Neurotensin receptor 2	82.84%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	82.33%	90.17%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.27%	85.30%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.26%	85.11%
CHEMBL284	P27487	Dipeptidyl peptidase IV	81.45%	95.69%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	80.94%	95.36%
CHEMBL1075317	P61964	WD repeat-containing protein 5	80.82%	96.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.79%	97.14%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.47%	93.04%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.09%	96.47%

Plants that contains it

• Pachysandra terminalis

Cross-Links

• PubChem: 10071262
• NPASS: NPC226035
• LOTUS: LTS0144621
• wikiData: Q105163261