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3-[8-hydroxy-4,6-dimethyl-4-(3-methylidenepent-4-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrithiocan-5-yl]-N-[4-(3-methylsulfanylprop-2-enoylamino)butyl]prop-2-enamide

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 084c1ffd-618c-4352-8b40-635837804c0a
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name 3-[8-hydroxy-4,6-dimethyl-4-(3-methylidenepent-4-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrithiocan-5-yl]-N-[4-(3-methylsulfanylprop-2-enoylamino)butyl]prop-2-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H48N2O9S4/c1-6-18(2)11-13-30(4)20(9-10-22(34)31-14-7-8-15-32-23(35)12-16-42-5)19(3)27(28(39)43-45-44-30)41-29-26(38)25(37)24(36)21(17-33)40-29/h6,9-10,12,16,19-21,24-29,33,36-39H,1-2,7-8,11,13-15,17H2,3-5H3,(H,31,34)(H,32,35)
InChI Key IPVLLGYZBWISJQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48N2O9S4
Molecular Weight 709.00 g/mol
Exact Mass 708.22426581 g/mol
Topological Polar Surface Area (TPSA) 279.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.51
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[8-hydroxy-4,6-dimethyl-4-(3-methylidenepent-4-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrithiocan-5-yl]-N-[4-(3-methylsulfanylprop-2-enoylamino)butyl]prop-2-enamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5953 59.53%
Caco-2 - 0.8714 87.14%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.5668 56.68%
OATP2B1 inhibitior - 0.8576 85.76%
OATP1B1 inhibitior + 0.8172 81.72%
OATP1B3 inhibitior + 0.9333 93.33%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.7771 77.71%
BSEP inhibitior + 0.8400 84.00%
P-glycoprotein inhibitior + 0.7253 72.53%
P-glycoprotein substrate + 0.6533 65.33%
CYP3A4 substrate + 0.7138 71.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8736 87.36%
CYP3A4 inhibition - 0.6322 63.22%
CYP2C9 inhibition - 0.7425 74.25%
CYP2C19 inhibition - 0.6968 69.68%
CYP2D6 inhibition - 0.8768 87.68%
CYP1A2 inhibition - 0.7562 75.62%
CYP2C8 inhibition + 0.6268 62.68%
CYP inhibitory promiscuity - 0.9020 90.20%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5668 56.68%
Eye corrosion - 0.9799 97.99%
Eye irritation - 0.9277 92.77%
Skin irritation - 0.7427 74.27%
Skin corrosion - 0.9161 91.61%
Ames mutagenesis - 0.6454 64.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7848 78.48%
Micronuclear + 0.6900 69.00%
Hepatotoxicity - 0.8091 80.91%
skin sensitisation - 0.8215 82.15%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.5128 51.28%
Acute Oral Toxicity (c) III 0.5915 59.15%
Estrogen receptor binding + 0.7463 74.63%
Androgen receptor binding + 0.6219 62.19%
Thyroid receptor binding + 0.5302 53.02%
Glucocorticoid receptor binding + 0.6327 63.27%
Aromatase binding + 0.6298 62.98%
PPAR gamma + 0.7266 72.66%
Honey bee toxicity - 0.5727 57.27%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8803 88.03%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.79% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.90% 96.09%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 96.63% 97.34%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.06% 99.17%
CHEMBL2581 P07339 Cathepsin D 91.25% 98.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.30% 91.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.39% 94.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.75% 96.90%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.53% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.12% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 84.74% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.71% 94.45%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.62% 97.47%
CHEMBL340 P08684 Cytochrome P450 3A4 84.26% 91.19%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.20% 95.71%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.08% 96.21%
CHEMBL220 P22303 Acetylcholinesterase 82.77% 94.45%
CHEMBL2514 O95665 Neurotensin receptor 2 82.32% 100.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.43% 85.00%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.34% 80.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.23% 97.29%
CHEMBL233 P35372 Mu opioid receptor 80.44% 97.93%
CHEMBL1075317 P61964 WD repeat-containing protein 5 80.44% 96.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.31% 86.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.10% 96.47%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 73837259
LOTUS LTS0235928
wikiData Q104665505