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N-[1-[3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]formamide

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 a2269bc3-472f-41c4-b035-613a99bd398e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Azasteroids and derivatives
IUPAC Name N-[1-[3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]formamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H42N2O/c1-16(25-15-27)20-8-9-21-19-7-6-17-14-18(26(4)5)10-12-23(17,2)22(19)11-13-24(20,21)3/h15-22H,6-14H2,1-5H3,(H,25,27)
InChI Key UVZXIKHRPFCSKF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H42N2O
Molecular Weight 374.60 g/mol
Exact Mass 374.329713967 g/mol
Topological Polar Surface Area (TPSA) 32.30 Ų
XlogP 5.90
Atomic LogP (AlogP) 4.71
H-Bond Acceptor 2
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-[1-[3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]formamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9852 98.52%
Caco-2 - 0.6167 61.67%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Lysosomes 0.5482 54.82%
OATP2B1 inhibitior - 0.5918 59.18%
OATP1B1 inhibitior + 0.8078 80.78%
OATP1B3 inhibitior + 0.9408 94.08%
MATE1 inhibitior - 0.8026 80.26%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.6946 69.46%
P-glycoprotein inhibitior - 0.6458 64.58%
P-glycoprotein substrate - 0.5195 51.95%
CYP3A4 substrate + 0.7269 72.69%
CYP2C9 substrate - 0.6198 61.98%
CYP2D6 substrate + 0.3564 35.64%
CYP3A4 inhibition - 0.7123 71.23%
CYP2C9 inhibition - 0.7279 72.79%
CYP2C19 inhibition - 0.7565 75.65%
CYP2D6 inhibition - 0.8485 84.85%
CYP1A2 inhibition - 0.8694 86.94%
CYP2C8 inhibition - 0.8328 83.28%
CYP inhibitory promiscuity - 0.6476 64.76%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6596 65.96%
Eye corrosion - 0.9718 97.18%
Eye irritation - 0.9821 98.21%
Skin irritation - 0.6961 69.61%
Skin corrosion - 0.6975 69.75%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4573 45.73%
Micronuclear - 0.7400 74.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.8368 83.68%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7466 74.66%
Acute Oral Toxicity (c) III 0.6954 69.54%
Estrogen receptor binding + 0.8590 85.90%
Androgen receptor binding + 0.7409 74.09%
Thyroid receptor binding + 0.6123 61.23%
Glucocorticoid receptor binding + 0.5814 58.14%
Aromatase binding + 0.5976 59.76%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.5141 51.41%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.9748 97.48%

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
CHEMBL204 P00734 Thrombin 96.96% 96.01%
CHEMBL2179 P04062 Beta-glucocerebrosidase 96.56% 85.31%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.95% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.29% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.24% 97.25%
CHEMBL3837 P07711 Cathepsin L 92.84% 96.61%
CHEMBL233 P35372 Mu opioid receptor 92.62% 97.93%
CHEMBL237 P41145 Kappa opioid receptor 90.84% 98.10%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.34% 96.38%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.73% 91.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.72% 100.00%
CHEMBL1871 P10275 Androgen Receptor 87.45% 96.43%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.38% 95.89%
CHEMBL284 P27487 Dipeptidyl peptidase IV 86.40% 95.69%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 86.25% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.81% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.78% 97.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.70% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.01% 95.56%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.61% 92.86%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.60% 85.11%
CHEMBL221 P23219 Cyclooxygenase-1 83.24% 90.17%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 82.79% 91.65%
CHEMBL4015 P41597 C-C chemokine receptor type 2 82.66% 98.57%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.40% 91.11%
CHEMBL2514 O95665 Neurotensin receptor 2 82.23% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.93% 95.71%
CHEMBL268 P43235 Cathepsin K 81.92% 96.85%
CHEMBL230 P35354 Cyclooxygenase-2 81.85% 89.63%
CHEMBL236 P41143 Delta opioid receptor 81.64% 99.35%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 81.39% 98.99%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.89% 97.09%
CHEMBL238 Q01959 Dopamine transporter 80.43% 95.88%
CHEMBL275 Q07343 Phosphodiesterase 4B 80.35% 98.18%

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 75015173
LOTUS LTS0249928
wikiData Q104888946