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(E)-N-[(8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,7,8,9,11,12,14,15,16,17-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 df7126d0-3a99-458e-b35f-f89a63af4c11
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
IUPAC Name (E)-N-[(8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,7,8,9,11,12,14,15,16,17-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/h8,10,14,18-22H,9,11-13,15-16H2,1-7H3,(H,29,32)/b17-8+/t18-,19-,20+,21-,22-,27+,28+/m0/s1
InChI Key ONOCTNWHGZQBIB-ITRUMCIZSA-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 6.00
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-[(8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,7,8,9,11,12,14,15,16,17-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 + 0.9911 99.11%
Caco-2 - 0.6049 60.49%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6482 64.82%
OATP2B1 inhibitior - 0.8577 85.77%
OATP1B1 inhibitior + 0.8780 87.80%
OATP1B3 inhibitior + 0.9395 93.95%
MATE1 inhibitior - 0.7081 70.81%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9755 97.55%
P-glycoprotein inhibitior + 0.8096 80.96%
P-glycoprotein substrate + 0.5848 58.48%
CYP3A4 substrate + 0.7231 72.31%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8069 80.69%
CYP3A4 inhibition - 0.6900 69.00%
CYP2C9 inhibition - 0.5853 58.53%
CYP2C19 inhibition - 0.6270 62.70%
CYP2D6 inhibition - 0.8749 87.49%
CYP1A2 inhibition - 0.7062 70.62%
CYP2C8 inhibition - 0.7272 72.72%
CYP inhibitory promiscuity + 0.5291 52.91%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9520 95.20%
Carcinogenicity (trinary) Non-required 0.5307 53.07%
Eye corrosion - 0.9833 98.33%
Eye irritation - 0.9789 97.89%
Skin irritation - 0.7348 73.48%
Skin corrosion - 0.8881 88.81%
Ames mutagenesis - 0.5544 55.44%
Human Ether-a-go-go-Related Gene inhibition + 0.8612 86.12%
Micronuclear + 0.5200 52.00%
Hepatotoxicity + 0.6717 67.17%
skin sensitisation - 0.8107 81.07%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8141 81.41%
Acute Oral Toxicity (c) III 0.5686 56.86%
Estrogen receptor binding + 0.7887 78.87%
Androgen receptor binding + 0.7584 75.84%
Thyroid receptor binding + 0.6696 66.96%
Glucocorticoid receptor binding + 0.7944 79.44%
Aromatase binding + 0.7576 75.76%
PPAR gamma + 0.6329 63.29%
Honey bee toxicity - 0.7679 76.79%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9806 98.06%

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 97.32% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.55% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.92% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.88% 96.38%
CHEMBL1871 P10275 Androgen Receptor 93.13% 96.43%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.99% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.92% 89.34%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.86% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.15% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.68% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.62% 98.75%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.10% 94.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.40% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 87.05% 91.19%
CHEMBL226 P30542 Adenosine A1 receptor 87.03% 95.93%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.82% 85.31%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.69% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 85.38% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.37% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 83.80% 94.73%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.33% 93.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.98% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.35% 82.69%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.22% 96.90%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.39% 96.77%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.31% 95.89%

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 11247633
LOTUS LTS0190446
wikiData Q104888346