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(E)-N-[(2S,3R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[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 66d6d1b0-bb06-4dac-83d1-968bf9e323e4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids
IUPAC Name (E)-N-[(2S,3R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H46N2O2/c1-8-17(2)26(32)29-24-15-19-9-10-20-22-12-11-21(18(3)30(6)7)27(22,4)14-13-23(20)28(19,5)16-25(24)31/h8-9,18,20-25,31H,10-16H2,1-7H3,(H,29,32)/b17-8+/t18-,20-,21+,22-,23-,24+,25-,27+,28-/m0/s1
InChI Key VHUUFOJKTGMUTC-SYDZCELUSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C28H46N2O2
Molecular Weight 442.70 g/mol
Exact Mass 442.35592871 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 5.30
Atomic LogP (AlogP) 4.94
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (E)-N-[(2S,3R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[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 + 0.9907 99.07%
Caco-2 - 0.6435 64.35%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6446 64.46%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.9000 90.00%
OATP1B3 inhibitior + 0.9440 94.40%
MATE1 inhibitior - 0.8726 87.26%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9032 90.32%
P-glycoprotein inhibitior + 0.5860 58.60%
P-glycoprotein substrate + 0.6836 68.36%
CYP3A4 substrate + 0.7583 75.83%
CYP2C9 substrate - 0.7929 79.29%
CYP2D6 substrate - 0.7916 79.16%
CYP3A4 inhibition - 0.6031 60.31%
CYP2C9 inhibition - 0.6904 69.04%
CYP2C19 inhibition - 0.7404 74.04%
CYP2D6 inhibition - 0.8143 81.43%
CYP1A2 inhibition - 0.8236 82.36%
CYP2C8 inhibition - 0.6242 62.42%
CYP inhibitory promiscuity - 0.7965 79.65%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5645 56.45%
Eye corrosion - 0.9845 98.45%
Eye irritation - 0.9775 97.75%
Skin irritation - 0.7245 72.45%
Skin corrosion - 0.8831 88.31%
Ames mutagenesis - 0.6844 68.44%
Human Ether-a-go-go-Related Gene inhibition + 0.8160 81.60%
Micronuclear + 0.5700 57.00%
Hepatotoxicity + 0.6586 65.86%
skin sensitisation - 0.8262 82.62%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7165 71.65%
Acute Oral Toxicity (c) III 0.5053 50.53%
Estrogen receptor binding + 0.8275 82.75%
Androgen receptor binding + 0.7421 74.21%
Thyroid receptor binding + 0.6624 66.24%
Glucocorticoid receptor binding + 0.7323 73.23%
Aromatase binding + 0.6960 69.60%
PPAR gamma + 0.5720 57.20%
Honey bee toxicity - 0.7126 71.26%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9266 92.66%

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 98.72% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.80% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 94.60% 95.93%
CHEMBL2581 P07339 Cathepsin D 93.09% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.92% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 90.07% 90.17%
CHEMBL1871 P10275 Androgen Receptor 89.63% 96.43%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.57% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.57% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.89% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.92% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.78% 90.71%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 84.89% 85.30%
CHEMBL340 P08684 Cytochrome P450 3A4 84.73% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.93% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.79% 93.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.29% 96.38%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.94% 98.75%
CHEMBL5028 O14672 ADAM10 81.75% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.53% 94.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.34% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.00% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.87% 85.31%

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 10503380
LOTUS LTS0088690
wikiData Q104888326