PlantaeDB Logo
Login Sign-up

N-[6-[3-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-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

Top
Internal ID d0bf1232-a4d9-4c08-8c7f-b9d2a7f8f2cd
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name N-[6-[3-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-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)OC7C(C(C(CO7)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)OC7C(C(C(CO7)O)O)O)O)O)C)C)O
InChI InChI=1S/C48H81NO17/c1-7-8-34(54)49-19-22(2)9-12-30(51)23(3)35-31(52)18-29-27-11-10-25-17-26(13-15-47(25,5)28(27)14-16-48(29,35)6)63-45-41(60)39(58)42(33(20-50)64-45)65-46-43(38(57)36(55)24(4)62-46)66-44-40(59)37(56)32(53)21-61-44/h22-29,31-33,35-46,50,52-53,55-60H,7-21H2,1-6H3,(H,49,54)
InChI Key ZHQCXRFCPPZKIJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C48H81NO17
Molecular Weight 944.20 g/mol
Exact Mass 943.55045012 g/mol
Topological Polar Surface Area (TPSA) 284.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 0.65
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 16

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of N-[6-[3-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-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

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6173 61.73%
Caco-2 - 0.8763 87.63%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5938 59.38%
OATP2B1 inhibitior - 0.8731 87.31%
OATP1B1 inhibitior + 0.8229 82.29%
OATP1B3 inhibitior + 0.9290 92.90%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8348 83.48%
P-glycoprotein inhibitior + 0.7401 74.01%
P-glycoprotein substrate + 0.7198 71.98%
CYP3A4 substrate + 0.7566 75.66%
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 + 0.6677 66.77%
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 - 0.9065 90.65%
Skin irritation - 0.7250 72.50%
Skin corrosion - 0.9403 94.03%
Ames mutagenesis - 0.7278 72.78%
Human Ether-a-go-go-Related Gene inhibition + 0.8204 82.04%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.8974 89.74%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.9770 97.70%
Acute Oral Toxicity (c) III 0.5763 57.63%
Estrogen receptor binding + 0.8709 87.09%
Androgen receptor binding + 0.6773 67.73%
Thyroid receptor binding - 0.5528 55.28%
Glucocorticoid receptor binding + 0.6992 69.92%
Aromatase binding + 0.7178 71.78%
PPAR gamma + 0.7991 79.91%
Honey bee toxicity - 0.6201 62.01%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.7195 71.95%

Targets

Top

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.40% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.14% 96.09%
CHEMBL1914 P06276 Butyrylcholinesterase 97.69% 95.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 97.56% 96.61%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 97.15% 95.58%
CHEMBL2581 P07339 Cathepsin D 95.56% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.31% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.63% 96.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.50% 96.77%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.42% 97.29%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.17% 94.45%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.82% 98.05%
CHEMBL226 P30542 Adenosine A1 receptor 92.17% 95.93%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 91.95% 97.50%
CHEMBL202 P00374 Dihydrofolate reductase 91.89% 89.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.25% 89.00%
CHEMBL220 P22303 Acetylcholinesterase 91.13% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 91.13% 91.19%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 90.67% 95.36%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.25% 96.21%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.43% 97.25%
CHEMBL237 P41145 Kappa opioid receptor 89.01% 98.10%
CHEMBL5255 O00206 Toll-like receptor 4 88.52% 92.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 88.49% 82.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.64% 99.23%
CHEMBL233 P35372 Mu opioid receptor 87.50% 97.93%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 87.08% 99.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.12% 100.00%
CHEMBL1871 P10275 Androgen Receptor 85.48% 96.43%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.36% 90.71%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.19% 92.86%
CHEMBL1075317 P61964 WD repeat-containing protein 5 84.90% 96.33%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 84.89% 98.46%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.48% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.18% 95.83%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.14% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.04% 94.33%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.03% 93.10%
CHEMBL2996 Q05655 Protein kinase C delta 83.57% 97.79%
CHEMBL299 P17252 Protein kinase C alpha 83.56% 98.03%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.03% 95.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.87% 100.00%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 82.82% 96.28%
CHEMBL5028 O14672 ADAM10 82.64% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.37% 96.90%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.10% 92.62%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 82.05% 96.25%
CHEMBL204 P00734 Thrombin 81.98% 96.01%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.81% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.79% 85.31%

Plants that contains it

Top
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

Top
PubChem 74821748
LOTUS LTS0274067
wikiData Q105375937