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N-[17-[1-(dimethylamino)ethyl]-2,4-dihydroxy-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 ed23a362-295e-43ec-9029-c3a834a2ae0d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids
IUPAC Name N-[17-[1-(dimethylamino)ethyl]-2,4-dihydroxy-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(CC(C(C4O)NC(=O)C=C(C)C)O)C)C)N(C)C
SMILES (Isomeric) CC(C1=CCC2C1(CCC3C2CCC4C3(CC(C(C4O)NC(=O)C=C(C)C)O)C)C)N(C)C
InChI InChI=1S/C28H46N2O3/c1-16(2)14-24(32)29-25-23(31)15-28(5)21-12-13-27(4)19(17(3)30(6)7)10-11-20(27)18(21)8-9-22(28)26(25)33/h10,14,17-18,20-23,25-26,31,33H,8-9,11-13,15H2,1-7H3,(H,29,32)
InChI Key CEWNSGNVQGBGPN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H46N2O3
Molecular Weight 458.70 g/mol
Exact Mass 458.35084333 g/mol
Topological Polar Surface Area (TPSA) 72.80 Ų
XlogP 4.40
Atomic LogP (AlogP) 3.91
H-Bond Acceptor 4
H-Bond Donor 3
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]-2,4-dihydroxy-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 + 0.9670 96.70%
Caco-2 - 0.6805 68.05%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6510 65.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8701 87.01%
OATP1B3 inhibitior + 0.9277 92.77%
MATE1 inhibitior - 0.8726 87.26%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9044 90.44%
P-glycoprotein inhibitior - 0.4943 49.43%
P-glycoprotein substrate + 0.5544 55.44%
CYP3A4 substrate + 0.7098 70.98%
CYP2C9 substrate - 0.7929 79.29%
CYP2D6 substrate - 0.7916 79.16%
CYP3A4 inhibition - 0.7730 77.30%
CYP2C9 inhibition - 0.6445 64.45%
CYP2C19 inhibition - 0.6997 69.97%
CYP2D6 inhibition - 0.8534 85.34%
CYP1A2 inhibition - 0.7721 77.21%
CYP2C8 inhibition - 0.6664 66.64%
CYP inhibitory promiscuity - 0.7672 76.72%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5921 59.21%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9702 97.02%
Skin irritation - 0.7298 72.98%
Skin corrosion - 0.9026 90.26%
Ames mutagenesis - 0.6774 67.74%
Human Ether-a-go-go-Related Gene inhibition + 0.7237 72.37%
Micronuclear + 0.6000 60.00%
Hepatotoxicity + 0.6425 64.25%
skin sensitisation - 0.8418 84.18%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6086 60.86%
Acute Oral Toxicity (c) III 0.5244 52.44%
Estrogen receptor binding + 0.7812 78.12%
Androgen receptor binding + 0.7459 74.59%
Thyroid receptor binding + 0.6452 64.52%
Glucocorticoid receptor binding + 0.7519 75.19%
Aromatase binding + 0.7291 72.91%
PPAR gamma + 0.6092 60.92%
Honey bee toxicity - 0.7059 70.59%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9474 94.74%

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 98.20% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.04% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.51% 94.45%
CHEMBL2581 P07339 Cathepsin D 90.83% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.71% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.34% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.88% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.59% 95.56%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.03% 85.31%
CHEMBL204 P00734 Thrombin 86.97% 96.01%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.88% 97.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.71% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 86.47% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.38% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.33% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.01% 91.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.59% 89.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.46% 94.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.80% 93.03%
CHEMBL5028 O14672 ADAM10 81.00% 97.50%
CHEMBL226 P30542 Adenosine A1 receptor 80.94% 95.93%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.71% 97.50%
CHEMBL3401 O75469 Pregnane X receptor 80.61% 94.73%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.30% 96.38%

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 163032830
LOTUS LTS0140478
wikiData Q104888905