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N-[(4R,10R,13S)-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]-N,3-dimethylbut-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 5a38180d-68a6-482b-900f-7db02bd6a5dc
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 20-oxosteroids
IUPAC Name N-[(4R,10R,13S)-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]-N,3-dimethylbut-2-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H50N2O2/c1-18(2)17-26(32)31(8)25-14-16-29(5)23-13-15-28(4)21(19(3)30(6)7)11-12-22(28)20(23)9-10-24(29)27(25)33/h17,19-25,27,33H,9-16H2,1-8H3/t19?,20?,21?,22?,23?,24?,25?,27-,28-,29-/m1/s1
InChI Key QJBUWDLFBKJDCK-FZKACNPTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H50N2O2
Molecular Weight 458.70 g/mol
Exact Mass 458.38722884 g/mol
Topological Polar Surface Area (TPSA) 43.80 Ų
XlogP 6.40
Atomic LogP (AlogP) 5.36
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[(4R,10R,13S)-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]-N,3-dimethylbut-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 + 0.9868 98.68%
Caco-2 - 0.6335 63.35%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5360 53.60%
OATP2B1 inhibitior - 0.7197 71.97%
OATP1B1 inhibitior + 0.8788 87.88%
OATP1B3 inhibitior + 0.9289 92.89%
MATE1 inhibitior - 0.9426 94.26%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8535 85.35%
P-glycoprotein inhibitior - 0.4406 44.06%
P-glycoprotein substrate - 0.6216 62.16%
CYP3A4 substrate + 0.7110 71.10%
CYP2C9 substrate - 0.7929 79.29%
CYP2D6 substrate - 0.8033 80.33%
CYP3A4 inhibition - 0.5741 57.41%
CYP2C9 inhibition - 0.5862 58.62%
CYP2C19 inhibition - 0.6457 64.57%
CYP2D6 inhibition - 0.7964 79.64%
CYP1A2 inhibition - 0.7357 73.57%
CYP2C8 inhibition - 0.8809 88.09%
CYP inhibitory promiscuity - 0.5488 54.88%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5721 57.21%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.9617 96.17%
Skin irritation - 0.7031 70.31%
Skin corrosion - 0.8713 87.13%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4054 40.54%
Micronuclear - 0.5700 57.00%
Hepatotoxicity + 0.5478 54.78%
skin sensitisation - 0.8183 81.83%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7701 77.01%
Acute Oral Toxicity (c) III 0.5422 54.22%
Estrogen receptor binding + 0.8651 86.51%
Androgen receptor binding + 0.7350 73.50%
Thyroid receptor binding + 0.6020 60.20%
Glucocorticoid receptor binding + 0.6812 68.12%
Aromatase binding + 0.7224 72.24%
PPAR gamma + 0.6866 68.66%
Honey bee toxicity - 0.7106 71.06%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9663 96.63%

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
CHEMBL204 P00734 Thrombin 98.28% 96.01%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.43% 96.09%
CHEMBL237 P41145 Kappa opioid receptor 93.18% 98.10%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.79% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.89% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.22% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.93% 96.38%
CHEMBL236 P41143 Delta opioid receptor 87.90% 99.35%
CHEMBL2581 P07339 Cathepsin D 87.44% 98.95%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.01% 91.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.92% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.32% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.30% 97.25%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.25% 85.11%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.23% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 86.02% 91.19%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.01% 96.77%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.95% 90.71%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 85.77% 97.47%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.62% 93.00%
CHEMBL226 P30542 Adenosine A1 receptor 85.53% 95.93%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.45% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.32% 94.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.68% 97.50%
CHEMBL221 P23219 Cyclooxygenase-1 83.50% 90.17%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.61% 95.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.74% 93.03%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.42% 89.34%
CHEMBL1871 P10275 Androgen Receptor 81.33% 96.43%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.18% 95.56%
CHEMBL2514 O95665 Neurotensin receptor 2 80.17% 100.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.15% 85.31%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.01% 98.33%

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.
There are no matching plants.

Cross-Links

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PubChem 5316372
NPASS NPC193990