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N-[17-[1-[formyl(methyl)amino]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]-N,3,4-trimethylpent-2-enamide

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 75ee4798-3596-4096-852e-1a4436c86923
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Azasteroids and derivatives
IUPAC Name N-[17-[1-[formyl(methyl)amino]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]-N,3,4-trimethylpent-2-enamide
SMILES (Canonical) CC(C)C(=CC(=O)N(C)C1CCC2(C(C1)CCC3C2CCC4(C3CCC4C(C)N(C)C=O)C)C)C
SMILES (Isomeric) CC(C)C(=CC(=O)N(C)C1CCC2(C(C1)CCC3C2CCC4(C3CCC4C(C)N(C)C=O)C)C)C
InChI InChI=1S/C31H52N2O2/c1-20(2)21(3)17-29(35)33(8)24-13-15-30(5)23(18-24)9-10-25-27-12-11-26(22(4)32(7)19-34)31(27,6)16-14-28(25)30/h17,19-20,22-28H,9-16,18H2,1-8H3
InChI Key CPJRFNTWCNFXBZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H52N2O2
Molecular Weight 484.80 g/mol
Exact Mass 484.40287891 g/mol
Topological Polar Surface Area (TPSA) 40.60 Ų
XlogP 7.80
Atomic LogP (AlogP) 6.55
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[17-[1-[formyl(methyl)amino]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]-N,3,4-trimethylpent-2-enamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9863 98.63%
Caco-2 - 0.6350 63.50%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.4070 40.70%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8105 81.05%
OATP1B3 inhibitior + 0.9329 93.29%
MATE1 inhibitior - 0.7018 70.18%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.9022 90.22%
P-glycoprotein inhibitior + 0.7255 72.55%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7426 74.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8980 89.80%
CYP3A4 inhibition - 0.6096 60.96%
CYP2C9 inhibition + 0.5573 55.73%
CYP2C19 inhibition + 0.5271 52.71%
CYP2D6 inhibition - 0.9159 91.59%
CYP1A2 inhibition - 0.7729 77.29%
CYP2C8 inhibition - 0.6714 67.14%
CYP inhibitory promiscuity + 0.6321 63.21%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.5573 55.73%
Eye corrosion - 0.9704 97.04%
Eye irritation - 0.9565 95.65%
Skin irritation - 0.6910 69.10%
Skin corrosion - 0.8120 81.20%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6859 68.59%
Micronuclear - 0.6300 63.00%
Hepatotoxicity + 0.5308 53.08%
skin sensitisation - 0.7826 78.26%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.8108 81.08%
Acute Oral Toxicity (c) III 0.5624 56.24%
Estrogen receptor binding + 0.8253 82.53%
Androgen receptor binding + 0.8079 80.79%
Thyroid receptor binding - 0.4904 49.04%
Glucocorticoid receptor binding + 0.6268 62.68%
Aromatase binding + 0.5813 58.13%
PPAR gamma + 0.7199 71.99%
Honey bee toxicity - 0.6686 66.86%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9910 99.10%

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 98.03% 96.09%
CHEMBL204 P00734 Thrombin 93.36% 96.01%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.86% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.11% 100.00%
CHEMBL3837 P07711 Cathepsin L 91.97% 96.61%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.36% 96.77%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.72% 98.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.39% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.89% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 89.61% 91.19%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.48% 85.31%
CHEMBL1871 P10275 Androgen Receptor 87.39% 96.43%
CHEMBL237 P41145 Kappa opioid receptor 87.37% 98.10%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 86.64% 97.50%
CHEMBL236 P41143 Delta opioid receptor 86.34% 99.35%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.25% 95.71%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.16% 85.11%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 85.09% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.06% 95.56%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 84.75% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.62% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.39% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.07% 96.47%
CHEMBL284 P27487 Dipeptidyl peptidase IV 83.18% 95.69%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 82.82% 80.96%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.47% 90.08%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.31% 91.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.93% 92.62%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.89% 85.30%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.72% 93.00%
CHEMBL233 P35372 Mu opioid receptor 81.58% 97.93%
CHEMBL2581 P07339 Cathepsin D 81.07% 98.95%
CHEMBL2514 O95665 Neurotensin receptor 2 80.28% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.18% 96.38%

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.
Sarcococca hookeriana

Cross-Links

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PubChem 72753584
LOTUS LTS0273451
wikiData Q104888422