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Epipachysamine A

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID c6012d75-d882-436b-a561-86ca3bce1c03
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Azasteroids and derivatives
IUPAC Name N-[1-[(3S,5S,8R,9S,10S,13S,14S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylacetamide
SMILES (Canonical) CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)N(C)C)C)C)N(C)C(=O)C
SMILES (Isomeric) CC(C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)N(C)C)C)C)N(C)C(=O)C
InChI InChI=1S/C26H46N2O/c1-17(28(7)18(2)29)22-10-11-23-21-9-8-19-16-20(27(5)6)12-14-25(19,3)24(21)13-15-26(22,23)4/h17,19-24H,8-16H2,1-7H3/t17?,19-,20-,21-,22?,23-,24-,25-,26+/m0/s1
InChI Key VPOYXIYUORUTSW-PXALIONTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H46N2O
Molecular Weight 402.70 g/mol
Exact Mass 402.361014095 g/mol
Topological Polar Surface Area (TPSA) 23.60 Ų
XlogP 6.10
Atomic LogP (AlogP) 5.44
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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2309-42-4
Epipachysamine-A
N-[1-[(3S,5S,8R,9S,10S,13S,14S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylacetamide
N-(1-((3S,5S,8R,9S,10S,13S,14S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-17-yl)ethyl)-N-methylacetamide
RefChem:137259
DTXSID00945765
Acetamide, N-(3-beta-(dimethylamino)-5-alpha-pregnan-20-alpha-yl)-N-methyl-
NS00094289
N-[3-(Dimethylamino)pregnan-20-yl]-N-methylacetamide

2D Structure

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2D Structure of Epipachysamine A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9791 97.91%
Caco-2 + 0.5095 50.95%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.3814 38.14%
OATP2B1 inhibitior - 0.7236 72.36%
OATP1B1 inhibitior + 0.8279 82.79%
OATP1B3 inhibitior + 0.9460 94.60%
MATE1 inhibitior - 0.7817 78.17%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.7961 79.61%
P-glycoprotein inhibitior - 0.5677 56.77%
P-glycoprotein substrate - 0.6039 60.39%
CYP3A4 substrate + 0.7318 73.18%
CYP2C9 substrate - 0.8129 81.29%
CYP2D6 substrate - 0.6709 67.09%
CYP3A4 inhibition - 0.7834 78.34%
CYP2C9 inhibition - 0.7208 72.08%
CYP2C19 inhibition - 0.7157 71.57%
CYP2D6 inhibition - 0.8990 89.90%
CYP1A2 inhibition - 0.8340 83.40%
CYP2C8 inhibition - 0.8575 85.75%
CYP inhibitory promiscuity - 0.6606 66.06%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6125 61.25%
Eye corrosion - 0.9563 95.63%
Eye irritation - 0.9247 92.47%
Skin irritation - 0.6418 64.18%
Skin corrosion - 0.6312 63.12%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6149 61.49%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.6626 66.26%
skin sensitisation - 0.8228 82.28%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8760 87.60%
Acute Oral Toxicity (c) III 0.6365 63.65%
Estrogen receptor binding + 0.8239 82.39%
Androgen receptor binding + 0.7380 73.80%
Thyroid receptor binding + 0.5840 58.40%
Glucocorticoid receptor binding + 0.6362 63.62%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.5723 57.23%
Honey bee toxicity - 0.6376 63.76%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9472 94.72%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.10% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.35% 97.25%
CHEMBL237 P41145 Kappa opioid receptor 94.11% 98.10%
CHEMBL233 P35372 Mu opioid receptor 91.31% 97.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.42% 95.89%
CHEMBL1871 P10275 Androgen Receptor 88.72% 96.43%
CHEMBL236 P41143 Delta opioid receptor 88.71% 99.35%
CHEMBL340 P08684 Cytochrome P450 3A4 88.67% 91.19%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.46% 96.38%
CHEMBL274 P51681 C-C chemokine receptor type 5 88.05% 98.77%
CHEMBL221 P23219 Cyclooxygenase-1 87.81% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.73% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.58% 96.77%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.54% 85.11%
CHEMBL284 P27487 Dipeptidyl peptidase IV 85.50% 95.69%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.42% 89.05%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.39% 98.75%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.37% 93.04%
CHEMBL2581 P07339 Cathepsin D 83.46% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.18% 97.09%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.82% 97.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.76% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.55% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.55% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.55% 95.71%
CHEMBL3837 P07711 Cathepsin L 81.95% 96.61%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.70% 85.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.37% 90.08%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Pachysandra terminalis

Cross-Links

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PubChem 16831
LOTUS LTS0231842
wikiData Q82923201