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(E)-N-[(5R,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-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 cb071c86-a86c-46be-8d93-b13239e0d5b9
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
IUPAC Name (E)-N-[(5R,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H42N2O2/c1-8-17(2)26(32)29-24-14-16-28(5)22-13-15-27(4)20(18(3)30(6)7)11-12-21(27)19(22)9-10-23(28)25(24)31/h8,12,14,18-20,22-23H,9-11,13,15-16H2,1-7H3,(H,29,32)/b17-8+/t18-,19-,20+,22-,23-,27+,28+/m0/s1
InChI Key KUJJMZAMJWXAJU-LSAQCAEWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H42N2O2
Molecular Weight 438.60 g/mol
Exact Mass 438.324628587 g/mol
Topological Polar Surface Area (TPSA) 49.40 Ų
XlogP 5.40
Atomic LogP (AlogP) 5.27
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 (E)-N-[(5R,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-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 + 0.9870 98.70%
Caco-2 - 0.6569 65.69%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6783 67.83%
OATP2B1 inhibitior - 0.8579 85.79%
OATP1B1 inhibitior + 0.8622 86.22%
OATP1B3 inhibitior + 0.9369 93.69%
MATE1 inhibitior - 0.6472 64.72%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9706 97.06%
P-glycoprotein inhibitior + 0.7540 75.40%
P-glycoprotein substrate - 0.5103 51.03%
CYP3A4 substrate + 0.6913 69.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8079 80.79%
CYP3A4 inhibition - 0.6367 63.67%
CYP2C9 inhibition - 0.5262 52.62%
CYP2C19 inhibition - 0.5482 54.82%
CYP2D6 inhibition - 0.8497 84.97%
CYP1A2 inhibition - 0.6903 69.03%
CYP2C8 inhibition - 0.7004 70.04%
CYP inhibitory promiscuity + 0.6286 62.86%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9620 96.20%
Carcinogenicity (trinary) Non-required 0.5336 53.36%
Eye corrosion - 0.9841 98.41%
Eye irritation - 0.9786 97.86%
Skin irritation - 0.7346 73.46%
Skin corrosion - 0.8881 88.81%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7992 79.92%
Micronuclear - 0.5100 51.00%
Hepatotoxicity + 0.5682 56.82%
skin sensitisation - 0.8204 82.04%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6973 69.73%
Acute Oral Toxicity (c) III 0.5669 56.69%
Estrogen receptor binding + 0.8012 80.12%
Androgen receptor binding + 0.7307 73.07%
Thyroid receptor binding + 0.6691 66.91%
Glucocorticoid receptor binding + 0.7618 76.18%
Aromatase binding + 0.6738 67.38%
PPAR gamma + 0.5403 54.03%
Honey bee toxicity - 0.8529 85.29%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9840 98.40%

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 98.02% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.89% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.39% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.27% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.89% 89.34%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.80% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.13% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 89.92% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.33% 93.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.81% 94.33%
CHEMBL1871 P10275 Androgen Receptor 87.65% 96.43%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.93% 91.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.61% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.16% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.10% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.89% 89.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.87% 95.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.73% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.43% 92.62%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.31% 85.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.28% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.94% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.15% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.15% 97.09%

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 saligna

Cross-Links

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PubChem 11189852
LOTUS LTS0069731
wikiData Q104888478