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N-[6-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]butanamide

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 554f3b7b-c0e3-4fd1-a081-5647d5f71659
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name N-[6-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]butanamide
SMILES (Canonical) CCCC(=O)NCC(C)CCC(=O)C(C)C1C(CC2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)C)O)O)O)O)O)C)C)O
SMILES (Isomeric) CCCC(=O)NCC(C)CCC(=O)C(C)C1C(CC2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)C)O)O)O)O)O)C)C)O
InChI InChI=1S/C43H73NO13/c1-7-8-32(48)44-19-21(2)9-12-29(46)22(3)33-30(47)18-28-26-11-10-24-17-25(13-15-42(24,5)27(26)14-16-43(28,33)6)55-41-38(53)36(51)39(31(20-45)56-41)57-40-37(52)35(50)34(49)23(4)54-40/h21-28,30-31,33-41,45,47,49-53H,7-20H2,1-6H3,(H,44,48)
InChI Key CAAZAEDZLMPWRX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H73NO13
Molecular Weight 812.00 g/mol
Exact Mass 811.50819138 g/mol
Topological Polar Surface Area (TPSA) 225.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.19
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[6-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]butanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6173 61.73%
Caco-2 - 0.8769 87.69%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5938 59.38%
OATP2B1 inhibitior - 0.8674 86.74%
OATP1B1 inhibitior + 0.8209 82.09%
OATP1B3 inhibitior + 0.9290 92.90%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7348 73.48%
P-glycoprotein inhibitior + 0.7357 73.57%
P-glycoprotein substrate + 0.6712 67.12%
CYP3A4 substrate + 0.7504 75.04%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8710 87.10%
CYP3A4 inhibition - 0.7968 79.68%
CYP2C9 inhibition - 0.9042 90.42%
CYP2C19 inhibition - 0.8646 86.46%
CYP2D6 inhibition - 0.9168 91.68%
CYP1A2 inhibition - 0.9188 91.88%
CYP2C8 inhibition + 0.5990 59.90%
CYP inhibitory promiscuity - 0.8546 85.46%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6082 60.82%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9135 91.35%
Skin irritation - 0.7250 72.50%
Skin corrosion - 0.9403 94.03%
Ames mutagenesis - 0.8515 85.15%
Human Ether-a-go-go-Related Gene inhibition + 0.7776 77.76%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.8974 89.74%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.9493 94.93%
Acute Oral Toxicity (c) III 0.5763 57.63%
Estrogen receptor binding + 0.8350 83.50%
Androgen receptor binding + 0.6721 67.21%
Thyroid receptor binding - 0.6311 63.11%
Glucocorticoid receptor binding + 0.6296 62.96%
Aromatase binding + 0.6932 69.32%
PPAR gamma + 0.7326 73.26%
Honey bee toxicity - 0.6361 63.61%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.7195 71.95%

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 98.33% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.14% 91.11%
CHEMBL220 P22303 Acetylcholinesterase 97.08% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.98% 96.61%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 95.88% 95.58%
CHEMBL1914 P06276 Butyrylcholinesterase 95.15% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.09% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.73% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.53% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.88% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.51% 96.21%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.38% 98.05%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.18% 97.29%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.36% 89.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 90.54% 97.50%
CHEMBL237 P41145 Kappa opioid receptor 90.46% 98.10%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 89.98% 95.36%
CHEMBL202 P00374 Dihydrofolate reductase 89.91% 89.92%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.39% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 88.87% 91.19%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 88.19% 98.46%
CHEMBL5255 O00206 Toll-like receptor 4 88.16% 92.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 87.75% 82.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.32% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.21% 100.00%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 86.97% 99.00%
CHEMBL226 P30542 Adenosine A1 receptor 86.15% 95.93%
CHEMBL2996 Q05655 Protein kinase C delta 86.10% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.04% 100.00%
CHEMBL1871 P10275 Androgen Receptor 85.37% 96.43%
CHEMBL233 P35372 Mu opioid receptor 84.73% 97.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.61% 97.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.59% 94.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.37% 92.86%
CHEMBL1075317 P61964 WD repeat-containing protein 5 83.86% 96.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.85% 95.71%
CHEMBL299 P17252 Protein kinase C alpha 83.72% 98.03%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.85% 95.83%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.58% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.46% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.19% 92.62%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.17% 89.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.17% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.99% 90.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.79% 96.90%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.72% 85.31%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.70% 93.56%
CHEMBL5028 O14672 ADAM10 81.02% 97.50%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 80.20% 96.28%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.11% 96.25%

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 abutiloides

Cross-Links

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PubChem 85373000
LOTUS LTS0256823
wikiData Q104950871