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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)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 95e247cc-9c79-40e1-b51d-a8fa0cc83e82
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)formamide
SMILES (Canonical) CC1CC(C2C(C3C(N2C1)CC4C3(CCC5C4CCC6C5(CCC(C6)NC=O)C)C)C)O
SMILES (Isomeric) CC1CC(C2C(C3C(N2C1)CC4C3(CCC5C4CCC6C5(CCC(C6)NC=O)C)C)C)O
InChI InChI=1S/C28H46N2O2/c1-16-11-24(32)26-17(2)25-23(30(26)14-16)13-22-20-6-5-18-12-19(29-15-31)7-9-27(18,3)21(20)8-10-28(22,25)4/h15-26,32H,5-14H2,1-4H3,(H,29,31)
InChI Key FFBKXNVIQQUUJG-UHFFFAOYSA-N
Popularity 1 reference 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 5.90
Atomic LogP (AlogP) 4.46
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 2

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)formamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9712 97.12%
Caco-2 - 0.7362 73.62%
Blood Brain Barrier + 0.7879 78.79%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Lysosomes 0.4571 45.71%
OATP2B1 inhibitior - 0.5688 56.88%
OATP1B1 inhibitior + 0.8298 82.98%
OATP1B3 inhibitior + 0.9466 94.66%
MATE1 inhibitior - 0.8017 80.17%
OCT2 inhibitior - 0.6173 61.73%
BSEP inhibitior + 0.6950 69.50%
P-glycoprotein inhibitior - 0.6420 64.20%
P-glycoprotein substrate + 0.5946 59.46%
CYP3A4 substrate + 0.7289 72.89%
CYP2C9 substrate - 0.7587 75.87%
CYP2D6 substrate + 0.4048 40.48%
CYP3A4 inhibition - 0.8901 89.01%
CYP2C9 inhibition - 0.8536 85.36%
CYP2C19 inhibition - 0.8198 81.98%
CYP2D6 inhibition - 0.6872 68.72%
CYP1A2 inhibition - 0.9562 95.62%
CYP2C8 inhibition - 0.7041 70.41%
CYP inhibitory promiscuity - 0.8939 89.39%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6195 61.95%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9556 95.56%
Skin irritation - 0.7728 77.28%
Skin corrosion - 0.8866 88.66%
Ames mutagenesis - 0.7837 78.37%
Human Ether-a-go-go-Related Gene inhibition - 0.5840 58.40%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.5115 51.15%
skin sensitisation - 0.8725 87.25%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity + 0.5069 50.69%
Acute Oral Toxicity (c) III 0.5856 58.56%
Estrogen receptor binding + 0.8103 81.03%
Androgen receptor binding + 0.7285 72.85%
Thyroid receptor binding + 0.6278 62.78%
Glucocorticoid receptor binding + 0.7310 73.10%
Aromatase binding + 0.6902 69.02%
PPAR gamma + 0.6873 68.73%
Honey bee toxicity - 0.4934 49.34%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity - 0.5157 51.57%

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 97.66% 96.09%
CHEMBL204 P00734 Thrombin 96.41% 96.01%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.01% 92.86%
CHEMBL1871 P10275 Androgen Receptor 91.07% 96.43%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.87% 91.03%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.63% 82.69%
CHEMBL238 Q01959 Dopamine transporter 90.38% 95.88%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.91% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.73% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.43% 95.58%
CHEMBL3038469 P24941 CDK2/Cyclin A 87.33% 91.38%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 85.91% 91.83%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.98% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.84% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.66% 97.09%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 84.61% 96.03%
CHEMBL340 P08684 Cytochrome P450 3A4 84.55% 91.19%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.23% 96.38%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.18% 96.90%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.79% 91.11%
CHEMBL1902 P62942 FK506-binding protein 1A 83.64% 97.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.55% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.32% 90.71%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.30% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.07% 95.89%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 82.71% 98.99%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.88% 99.17%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 81.27% 88.81%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.26% 98.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.74% 94.45%

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 163060578
LOTUS LTS0228078
wikiData Q104994327