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N-(18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-yl)acetamide

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 788596f0-b1de-42c9-9dc0-dbeaad3fa330
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Solanidines and derivatives
IUPAC Name N-(18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-yl)acetamide
SMILES (Canonical) CC1CC(C2C(C3C(N2C1)CC4C3(CCC5C4CCC6C5(CCC(C6)NC(=O)C)C)C)C)O
SMILES (Isomeric) CC1CC(C2C(C3C(N2C1)CC4C3(CCC5C4CCC6C5(CCC(C6)NC(=O)C)C)C)C)O
InChI InChI=1S/C29H48N2O2/c1-16-12-25(33)27-17(2)26-24(31(27)15-16)14-23-21-7-6-19-13-20(30-18(3)32)8-10-28(19,4)22(21)9-11-29(23,26)5/h16-17,19-27,33H,6-15H2,1-5H3,(H,30,32)
InChI Key BGEMDFWGRZNPCG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H48N2O2
Molecular Weight 456.70 g/mol
Exact Mass 456.37157878 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 5.90
Atomic LogP (AlogP) 4.85
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-(18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-yl)acetamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9689 96.89%
Caco-2 - 0.7608 76.08%
Blood Brain Barrier + 0.7879 78.79%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.4898 48.98%
OATP2B1 inhibitior - 0.5621 56.21%
OATP1B1 inhibitior + 0.8090 80.90%
OATP1B3 inhibitior + 0.9473 94.73%
MATE1 inhibitior - 0.8017 80.17%
OCT2 inhibitior - 0.6423 64.23%
BSEP inhibitior + 0.5654 56.54%
P-glycoprotein inhibitior - 0.6043 60.43%
P-glycoprotein substrate + 0.6644 66.44%
CYP3A4 substrate + 0.7484 74.84%
CYP2C9 substrate - 0.7587 75.87%
CYP2D6 substrate + 0.4048 40.48%
CYP3A4 inhibition - 0.8872 88.72%
CYP2C9 inhibition - 0.8315 83.15%
CYP2C19 inhibition - 0.7890 78.90%
CYP2D6 inhibition - 0.7287 72.87%
CYP1A2 inhibition - 0.9583 95.83%
CYP2C8 inhibition - 0.7445 74.45%
CYP inhibitory promiscuity - 0.8754 87.54%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6158 61.58%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9538 95.38%
Skin irritation - 0.7841 78.41%
Skin corrosion - 0.8925 89.25%
Ames mutagenesis - 0.7037 70.37%
Human Ether-a-go-go-Related Gene inhibition - 0.5481 54.81%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.6295 62.95%
skin sensitisation - 0.8802 88.02%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity + 0.4496 44.96%
Acute Oral Toxicity (c) III 0.5776 57.76%
Estrogen receptor binding + 0.7435 74.35%
Androgen receptor binding + 0.7148 71.48%
Thyroid receptor binding + 0.5224 52.24%
Glucocorticoid receptor binding + 0.6730 67.30%
Aromatase binding + 0.6226 62.26%
PPAR gamma + 0.6673 66.73%
Honey bee toxicity - 0.5244 52.44%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity - 0.5592 55.92%

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 98.99% 96.01%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.54% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.25% 96.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.44% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 91.43% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.65% 82.69%
CHEMBL1871 P10275 Androgen Receptor 89.97% 96.43%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.06% 91.11%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.75% 92.86%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.40% 91.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.25% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.18% 97.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.88% 95.58%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 85.90% 96.03%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.82% 89.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.45% 95.89%
CHEMBL238 Q01959 Dopamine transporter 84.71% 95.88%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.96% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.90% 94.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.74% 96.90%
CHEMBL3038469 P24941 CDK2/Cyclin A 83.51% 91.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.13% 90.71%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.07% 93.04%
CHEMBL5255 O00206 Toll-like receptor 4 82.24% 92.50%
CHEMBL2581 P07339 Cathepsin D 81.51% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.16% 94.45%
CHEMBL259 P32245 Melanocortin receptor 4 81.05% 95.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.85% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 80.38% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 80.31% 98.10%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.24% 97.25%

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.
Solanum pubescens

Cross-Links

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PubChem 163090649
LOTUS LTS0263775
wikiData Q104935474