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N-[17-[1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-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 53b34a79-ebba-4e8e-ae47-225607ec198d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids
IUPAC Name N-[17-[1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide
SMILES (Canonical) CC(C1=CCC2C1(CCC3C2CCC4C3(CCC(C4O)NC(=O)C=C(C)C)C)C)N(C)C
SMILES (Isomeric) CC(C1=CCC2C1(CCC3C2CCC4C3(CCC(C4O)NC(=O)C=C(C)C)C)C)N(C)C
InChI InChI=1S/C28H46N2O2/c1-17(2)16-25(31)29-24-13-15-28(5)22-12-14-27(4)20(18(3)30(6)7)10-11-21(27)19(22)8-9-23(28)26(24)32/h10,16,18-19,21-24,26,32H,8-9,11-15H2,1-7H3,(H,29,31)
InChI Key UBWMSSICUOCSHT-UHFFFAOYSA-N
Popularity 0 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 5.40
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 N-[17-[1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-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 + 0.9834 98.34%
Caco-2 - 0.6134 61.34%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6107 61.07%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8608 86.08%
OATP1B3 inhibitior + 0.9340 93.40%
MATE1 inhibitior - 0.8726 87.26%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8894 88.94%
P-glycoprotein inhibitior - 0.4629 46.29%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7205 72.05%
CYP2C9 substrate - 0.7929 79.29%
CYP2D6 substrate - 0.7916 79.16%
CYP3A4 inhibition - 0.5602 56.02%
CYP2C9 inhibition - 0.5541 55.41%
CYP2C19 inhibition - 0.6604 66.04%
CYP2D6 inhibition - 0.8045 80.45%
CYP1A2 inhibition - 0.8185 81.85%
CYP2C8 inhibition - 0.7070 70.70%
CYP inhibitory promiscuity - 0.6305 63.05%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5819 58.19%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.9815 98.15%
Skin irritation - 0.7265 72.65%
Skin corrosion - 0.8832 88.32%
Ames mutagenesis - 0.7074 70.74%
Human Ether-a-go-go-Related Gene inhibition + 0.7640 76.40%
Micronuclear + 0.5500 55.00%
Hepatotoxicity + 0.7142 71.42%
skin sensitisation - 0.8324 83.24%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7210 72.10%
Acute Oral Toxicity (c) III 0.5205 52.05%
Estrogen receptor binding + 0.8569 85.69%
Androgen receptor binding + 0.7778 77.78%
Thyroid receptor binding + 0.6971 69.71%
Glucocorticoid receptor binding + 0.7859 78.59%
Aromatase binding + 0.7299 72.99%
PPAR gamma + 0.6259 62.59%
Honey bee toxicity - 0.7133 71.33%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9650 96.50%

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 97.12% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.46% 94.45%
CHEMBL2581 P07339 Cathepsin D 92.52% 98.95%
CHEMBL204 P00734 Thrombin 92.42% 96.01%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.01% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.95% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.43% 91.11%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.40% 91.03%
CHEMBL2179 P04062 Beta-glucocerebrosidase 88.36% 85.31%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.29% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.76% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.73% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 86.33% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.76% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.75% 93.03%
CHEMBL226 P30542 Adenosine A1 receptor 85.28% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.11% 97.14%
CHEMBL5028 O14672 ADAM10 84.05% 97.50%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.73% 85.11%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.57% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.82% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 82.03% 90.17%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.79% 96.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.36% 96.77%

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 hookeriana

Cross-Links

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PubChem 162962636
LOTUS LTS0034039
wikiData Q105269702