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[5-Hydroxy-6-[4-hydroxy-3-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-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

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Internal ID 33adce3e-31a3-46ea-82cf-7bed67e02517
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides
IUPAC Name [5-hydroxy-6-[4-hydroxy-3-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H36N2O12/c1-13-17(41-28-22(36)24(43-29(32)39)25(40-6)31(4,5)45-28)10-8-16-21(35)20(27(38)42-23(13)16)33-26(37)14-7-9-18-15(11-14)12-19(34)30(2,3)44-18/h7-11,19,22,24-25,28,34-36H,12H2,1-6H3,(H2,32,39)(H,33,37)
InChI Key VIANIJJKWWIRQS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H36N2O12
Molecular Weight 628.60 g/mol
Exact Mass 628.22682459 g/mol
Topological Polar Surface Area (TPSA) 205.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.49
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-Hydroxy-6-[4-hydroxy-3-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8098 80.98%
Caco-2 - 0.8525 85.25%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.3836 38.36%
OATP2B1 inhibitior - 0.5081 50.81%
OATP1B1 inhibitior + 0.8924 89.24%
OATP1B3 inhibitior + 0.9392 93.92%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9228 92.28%
P-glycoprotein inhibitior + 0.7656 76.56%
P-glycoprotein substrate + 0.7869 78.69%
CYP3A4 substrate + 0.7149 71.49%
CYP2C9 substrate + 0.5783 57.83%
CYP2D6 substrate - 0.8584 85.84%
CYP3A4 inhibition - 0.9212 92.12%
CYP2C9 inhibition - 0.8762 87.62%
CYP2C19 inhibition - 0.8883 88.83%
CYP2D6 inhibition - 0.9056 90.56%
CYP1A2 inhibition - 0.7296 72.96%
CYP2C8 inhibition + 0.7862 78.62%
CYP inhibitory promiscuity - 0.9519 95.19%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5689 56.89%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9356 93.56%
Skin irritation - 0.8192 81.92%
Skin corrosion - 0.9388 93.88%
Ames mutagenesis - 0.5037 50.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4517 45.17%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.6086 60.86%
skin sensitisation - 0.8837 88.37%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8078 80.78%
Acute Oral Toxicity (c) III 0.6294 62.94%
Estrogen receptor binding + 0.8091 80.91%
Androgen receptor binding + 0.7726 77.26%
Thyroid receptor binding + 0.5882 58.82%
Glucocorticoid receptor binding + 0.7607 76.07%
Aromatase binding + 0.7514 75.14%
PPAR gamma + 0.7683 76.83%
Honey bee toxicity - 0.7281 72.81%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9163 91.63%

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 99.67% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.37% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.95% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 95.89% 96.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.68% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.81% 89.34%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.74% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 93.41% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.31% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.69% 94.45%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 92.02% 85.83%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.95% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.17% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 88.97% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.91% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.04% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.64% 99.17%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.48% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.74% 100.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.45% 93.99%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 85.20% 95.20%
CHEMBL2535 P11166 Glucose transporter 84.74% 98.75%
CHEMBL2581 P07339 Cathepsin D 84.58% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.55% 96.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.51% 94.33%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.28% 94.42%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.26% 89.62%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 81.23% 94.01%
CHEMBL1871 P10275 Androgen Receptor 81.19% 96.43%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.23% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 80.15% 94.73%

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 76213535
LOTUS LTS0219710
wikiData Q104199430