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N-[17-[1-(dimethylamino)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]-3,4-dimethylpent-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 39843ca4-adb2-4ea0-bae4-07e1f3e53010
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Azasteroids and derivatives
IUPAC Name N-[17-[1-(dimethylamino)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]-3,4-dimethylpent-2-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H52N2O/c1-19(2)20(3)17-28(33)31-23-13-15-29(5)22(18-23)9-10-24-26-12-11-25(21(4)32(7)8)30(26,6)16-14-27(24)29/h17,19,21-27H,9-16,18H2,1-8H3,(H,31,33)
InChI Key GQPGTQPICSXROA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H52N2O
Molecular Weight 456.70 g/mol
Exact Mass 456.407964286 g/mol
Topological Polar Surface Area (TPSA) 32.30 Ų
XlogP 8.10
Atomic LogP (AlogP) 6.68
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[17-[1-(dimethylamino)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]-3,4-dimethylpent-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 + 0.9919 99.19%
Caco-2 - 0.6887 68.87%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Lysosomes 0.4323 43.23%
OATP2B1 inhibitior - 0.7115 71.15%
OATP1B1 inhibitior + 0.8070 80.70%
OATP1B3 inhibitior + 0.9313 93.13%
MATE1 inhibitior - 0.6881 68.81%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9055 90.55%
P-glycoprotein inhibitior + 0.6126 61.26%
P-glycoprotein substrate + 0.5628 56.28%
CYP3A4 substrate + 0.7420 74.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7975 79.75%
CYP3A4 inhibition - 0.6542 65.42%
CYP2C9 inhibition - 0.5242 52.42%
CYP2C19 inhibition - 0.6134 61.34%
CYP2D6 inhibition - 0.8507 85.07%
CYP1A2 inhibition - 0.7647 76.47%
CYP2C8 inhibition - 0.7948 79.48%
CYP inhibitory promiscuity + 0.5517 55.17%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6305 63.05%
Eye corrosion - 0.9802 98.02%
Eye irritation - 0.9639 96.39%
Skin irritation - 0.7165 71.65%
Skin corrosion - 0.8020 80.20%
Ames mutagenesis - 0.6337 63.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6433 64.33%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.6801 68.01%
skin sensitisation - 0.8034 80.34%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8163 81.63%
Acute Oral Toxicity (c) III 0.5686 56.86%
Estrogen receptor binding + 0.8032 80.32%
Androgen receptor binding + 0.7836 78.36%
Thyroid receptor binding + 0.6007 60.07%
Glucocorticoid receptor binding + 0.6903 69.03%
Aromatase binding + 0.6838 68.38%
PPAR gamma + 0.6703 67.03%
Honey bee toxicity - 0.6210 62.10%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9873 98.73%

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 98.10% 96.01%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.85% 96.09%
CHEMBL3837 P07711 Cathepsin L 92.79% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.50% 91.11%
CHEMBL237 P41145 Kappa opioid receptor 92.35% 98.10%
CHEMBL340 P08684 Cytochrome P450 3A4 91.76% 91.19%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 91.34% 97.47%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.29% 96.77%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.60% 98.75%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.51% 96.38%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 90.36% 95.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.91% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.90% 94.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.76% 91.03%
CHEMBL1871 P10275 Androgen Receptor 87.75% 96.43%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.74% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.70% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.58% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.23% 96.47%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 84.69% 85.30%
CHEMBL236 P41143 Delta opioid receptor 84.41% 99.35%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.61% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.38% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.15% 93.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.79% 85.31%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.60% 90.71%
CHEMBL2514 O95665 Neurotensin receptor 2 82.38% 100.00%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 81.50% 99.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.40% 97.09%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 81.40% 100.00%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 80.24% 95.36%

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 75017000
LOTUS LTS0024592
wikiData Q104667491