PlantaeDB Logo
Login Sign-up

[5-[2-amino-1-[[3,4-dihydroxy-6-[(2-oxoazepan-3-yl)carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] carbamate

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 c640f4de-aa48-4071-92e9-5c822047f547
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
IUPAC Name [5-[2-amino-1-[[3,4-dihydroxy-6-[(2-oxoazepan-3-yl)carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] carbamate
SMILES (Canonical) COC1C(C(OC1C(C(=O)N)OC2C(C(C=C(O2)C(=O)NC3CCCCNC3=O)O)O)N4C=CC(=O)NC4=O)OC(=O)N
SMILES (Isomeric) COC1C(C(OC1C(C(=O)N)OC2C(C(C=C(O2)C(=O)NC3CCCCNC3=O)O)O)N4C=CC(=O)NC4=O)OC(=O)N
InChI InChI=1S/C24H32N6O13/c1-39-14-15(41-21(17(14)43-23(26)37)30-7-5-12(32)29-24(30)38)16(18(25)34)42-22-13(33)10(31)8-11(40-22)20(36)28-9-4-2-3-6-27-19(9)35/h5,7-10,13-17,21-22,31,33H,2-4,6H2,1H3,(H2,25,34)(H2,26,37)(H,27,35)(H,28,36)(H,29,32,38)
InChI Key LFWCXMYKHTWICM-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C24H32N6O13
Molecular Weight 612.50 g/mol
Exact Mass 612.20273510 g/mol
Topological Polar Surface Area (TPSA) 280.00 Ų
XlogP -4.10
Atomic LogP (AlogP) -4.47
H-Bond Acceptor 14
H-Bond Donor 7
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [5-[2-amino-1-[[3,4-dihydroxy-6-[(2-oxoazepan-3-yl)carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] carbamate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8561 85.61%
Caco-2 - 0.8783 87.83%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4700 47.00%
OATP2B1 inhibitior - 0.7128 71.28%
OATP1B1 inhibitior + 0.8918 89.18%
OATP1B3 inhibitior + 0.9395 93.95%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.8428 84.28%
P-glycoprotein inhibitior + 0.6721 67.21%
P-glycoprotein substrate + 0.7636 76.36%
CYP3A4 substrate + 0.6892 68.92%
CYP2C9 substrate - 0.7907 79.07%
CYP2D6 substrate - 0.8600 86.00%
CYP3A4 inhibition + 0.5687 56.87%
CYP2C9 inhibition - 0.8075 80.75%
CYP2C19 inhibition - 0.8012 80.12%
CYP2D6 inhibition - 0.8471 84.71%
CYP1A2 inhibition - 0.8343 83.43%
CYP2C8 inhibition + 0.5166 51.66%
CYP inhibitory promiscuity - 0.9151 91.51%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5700 57.00%
Eye corrosion - 0.9831 98.31%
Eye irritation - 0.9354 93.54%
Skin irritation - 0.7751 77.51%
Skin corrosion - 0.9308 93.08%
Ames mutagenesis - 0.6278 62.78%
Human Ether-a-go-go-Related Gene inhibition - 0.4762 47.62%
Micronuclear + 0.9600 96.00%
Hepatotoxicity + 0.6656 66.56%
skin sensitisation - 0.8637 86.37%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7350 73.50%
Acute Oral Toxicity (c) III 0.6207 62.07%
Estrogen receptor binding + 0.7900 79.00%
Androgen receptor binding + 0.6963 69.63%
Thyroid receptor binding + 0.5339 53.39%
Glucocorticoid receptor binding + 0.6464 64.64%
Aromatase binding + 0.6169 61.69%
PPAR gamma + 0.7300 73.00%
Honey bee toxicity - 0.7530 75.30%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.8499 84.99%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.45% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.46% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.06% 98.95%
CHEMBL204 P00734 Thrombin 94.96% 96.01%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.92% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.91% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.33% 91.11%
CHEMBL3384 Q16512 Protein kinase N1 90.45% 80.71%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.68% 96.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.12% 99.23%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 89.08% 88.42%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.87% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 85.37% 95.93%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.08% 91.03%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.00% 94.33%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.84% 94.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.70% 94.00%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 83.86% 100.00%
CHEMBL4208 P20618 Proteasome component C5 83.24% 90.00%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 83.20% 82.86%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.55% 93.04%
CHEMBL4040 P28482 MAP kinase ERK2 82.31% 83.82%
CHEMBL1075317 P61964 WD repeat-containing protein 5 82.15% 96.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.85% 93.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.24% 100.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.18% 83.10%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 80.44% 93.24%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 80.44% 95.20%
CHEMBL2535 P11166 Glucose transporter 80.21% 98.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.09% 97.25%

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.
Podophyllum peltatum

Cross-Links

Top
PubChem 139583784
LOTUS LTS0258220
wikiData Q105169615