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N-[17-[1-(dimethylamino)ethyl]-12-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 455291b4-1cf4-45d3-a161-60cace25eda6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 12-hydroxysteroids
IUPAC Name N-[17-[1-(dimethylamino)ethyl]-12-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)15-27(33)31(8)21-13-14-28(4)20(16-21)9-10-22-24-12-11-23(19(3)30(6)7)29(24,5)26(32)17-25(22)28/h15,19-26,32H,9-14,16-17H2,1-8H3
InChI Key IJOMVKHDFSLVTI-UHFFFAOYSA-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 6.20
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-[17-[1-(dimethylamino)ethyl]-12-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 + 0.9892 98.92%
Caco-2 - 0.5810 58.10%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5293 52.93%
OATP2B1 inhibitior - 0.7203 72.03%
OATP1B1 inhibitior + 0.9168 91.68%
OATP1B3 inhibitior + 0.9400 94.00%
MATE1 inhibitior - 0.9426 94.26%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.8813 88.13%
P-glycoprotein inhibitior - 0.4693 46.93%
P-glycoprotein substrate + 0.6183 61.83%
CYP3A4 substrate + 0.7290 72.90%
CYP2C9 substrate - 0.7929 79.29%
CYP2D6 substrate - 0.8033 80.33%
CYP3A4 inhibition - 0.5993 59.93%
CYP2C9 inhibition - 0.6157 61.57%
CYP2C19 inhibition - 0.6465 64.65%
CYP2D6 inhibition - 0.7996 79.96%
CYP1A2 inhibition - 0.7285 72.85%
CYP2C8 inhibition - 0.7314 73.14%
CYP inhibitory promiscuity - 0.7067 70.67%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5417 54.17%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9616 96.16%
Skin irritation - 0.6653 66.53%
Skin corrosion - 0.8417 84.17%
Ames mutagenesis - 0.5481 54.81%
Human Ether-a-go-go-Related Gene inhibition - 0.4415 44.15%
Micronuclear - 0.6200 62.00%
Hepatotoxicity + 0.5308 53.08%
skin sensitisation - 0.8220 82.20%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8351 83.51%
Acute Oral Toxicity (c) III 0.5268 52.68%
Estrogen receptor binding + 0.8614 86.14%
Androgen receptor binding + 0.7881 78.81%
Thyroid receptor binding + 0.5917 59.17%
Glucocorticoid receptor binding + 0.6415 64.15%
Aromatase binding + 0.6262 62.62%
PPAR gamma + 0.6737 67.37%
Honey bee toxicity - 0.6691 66.91%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9163 91.63%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.10% 96.09%
CHEMBL204 P00734 Thrombin 95.61% 96.01%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.25% 96.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.25% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.54% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.65% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 89.94% 98.10%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.81% 96.77%
CHEMBL2581 P07339 Cathepsin D 88.78% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 87.85% 91.19%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.24% 91.11%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.83% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.36% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.26% 90.71%
CHEMBL1871 P10275 Androgen Receptor 86.24% 96.43%
CHEMBL236 P41143 Delta opioid receptor 85.92% 99.35%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 85.92% 97.47%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.79% 91.03%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.38% 97.50%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.37% 85.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.08% 93.00%
CHEMBL226 P30542 Adenosine A1 receptor 84.96% 95.93%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.74% 89.05%
CHEMBL221 P23219 Cyclooxygenase-1 84.72% 90.17%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 84.54% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.67% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.05% 94.33%
CHEMBL2514 O95665 Neurotensin receptor 2 82.81% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.34% 97.14%
CHEMBL5028 O14672 ADAM10 80.93% 97.50%
CHEMBL1870 P28702 Retinoid X receptor beta 80.78% 95.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.73% 85.30%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.72% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.48% 95.56%

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.
Pachysandra procumbens

Cross-Links

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PubChem 73815450
LOTUS LTS0241715
wikiData Q105114042