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N-[(3S,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyridine-3-carboxamide

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 a9a4bb33-75d5-4b0b-8275-f3fb60a322b6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
IUPAC Name N-[(3S,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyridine-3-carboxamide
SMILES (Canonical) CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4=O)NC(=O)C5=CN=CC=C5)C)C)N(C)C
SMILES (Isomeric) C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4=O)NC(=O)C5=CN=CC=C5)C)C)N(C)C
InChI InChI=1S/C29H43N3O2/c1-18(32(4)5)21-10-11-22-20-8-9-24-26(33)25(31-27(34)19-7-6-16-30-17-19)13-15-29(24,3)23(20)12-14-28(21,22)2/h6-7,16-18,20-25H,8-15H2,1-5H3,(H,31,34)/t18-,20-,21+,22-,23-,24-,25-,28+,29+/m0/s1
InChI Key RYALNDGAZTZRJY-SZZBLPPPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H43N3O2
Molecular Weight 465.70 g/mol
Exact Mass 465.33552762 g/mol
Topological Polar Surface Area (TPSA) 62.30 Ų
XlogP 5.50
Atomic LogP (AlogP) 4.97
H-Bond Acceptor 4
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-[(3S,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyridine-3-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9849 98.49%
Caco-2 - 0.7349 73.49%
Blood Brain Barrier + 0.8629 86.29%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.5268 52.68%
OATP2B1 inhibitior - 0.7155 71.55%
OATP1B1 inhibitior + 0.8757 87.57%
OATP1B3 inhibitior + 0.9394 93.94%
MATE1 inhibitior - 0.5600 56.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9402 94.02%
P-glycoprotein inhibitior + 0.6620 66.20%
P-glycoprotein substrate + 0.5407 54.07%
CYP3A4 substrate + 0.6829 68.29%
CYP2C9 substrate - 0.7891 78.91%
CYP2D6 substrate - 0.7096 70.96%
CYP3A4 inhibition + 0.5662 56.62%
CYP2C9 inhibition - 0.6309 63.09%
CYP2C19 inhibition - 0.5604 56.04%
CYP2D6 inhibition - 0.7411 74.11%
CYP1A2 inhibition - 0.7447 74.47%
CYP2C8 inhibition - 0.6272 62.72%
CYP inhibitory promiscuity - 0.6461 64.61%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6411 64.11%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9722 97.22%
Skin irritation - 0.7715 77.15%
Skin corrosion - 0.8788 87.88%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8235 82.35%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.7410 74.10%
skin sensitisation - 0.8689 86.89%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.9121 91.21%
Acute Oral Toxicity (c) III 0.5335 53.35%
Estrogen receptor binding + 0.7738 77.38%
Androgen receptor binding + 0.7001 70.01%
Thyroid receptor binding + 0.5764 57.64%
Glucocorticoid receptor binding + 0.7084 70.84%
Aromatase binding + 0.7363 73.63%
PPAR gamma + 0.7170 71.70%
Honey bee toxicity - 0.7796 77.96%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.7581 75.81%

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 94.55% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 94.53% 90.17%
CHEMBL202 P00374 Dihydrofolate reductase 91.54% 89.92%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.25% 89.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.08% 99.23%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 90.04% 93.10%
CHEMBL2581 P07339 Cathepsin D 89.22% 98.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.91% 98.75%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 88.68% 85.30%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.65% 97.25%
CHEMBL275 Q07343 Phosphodiesterase 4B 87.36% 98.18%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.54% 90.71%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 85.96% 81.11%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.80% 92.88%
CHEMBL5028 O14672 ADAM10 85.39% 97.50%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 84.62% 80.96%
CHEMBL2535 P11166 Glucose transporter 84.31% 98.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.27% 93.03%
CHEMBL4208 P20618 Proteasome component C5 83.87% 90.00%
CHEMBL226 P30542 Adenosine A1 receptor 83.50% 95.93%
CHEMBL268 P43235 Cathepsin K 83.09% 96.85%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.12% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.90% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.55% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.92% 100.00%

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 terminalis

Cross-Links

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PubChem 10344442
LOTUS LTS0270949
wikiData Q105247421