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Coumabiocin C

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 6a6364a6-3849-483c-8497-a5fe169d47a6
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides
IUPAC Name [(3R,4S,5R,6R)-6-[3-[(2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H36N2O11/c1-14-18(40-28-22(35)24(42-29(32)38)25(39-6)31(4,5)44-28)10-8-17-21(34)20(27(37)41-23(14)17)33-26(36)16-7-9-19-15(13-16)11-12-30(2,3)43-19/h7-10,13,22,24-25,28,34-35H,11-12H2,1-6H3,(H2,32,38)(H,33,36)/t22-,24+,25-,28-/m1/s1
InChI Key XHPKFSICBQUAKE-BOFKSZNZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H36N2O11
Molecular Weight 612.60 g/mol
Exact Mass 612.23190997 g/mol
Topological Polar Surface Area (TPSA) 185.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.52
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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[(3R,4S,5R,6R)-6-[3-[(2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
(((3R,4S,5R,6R)-6-((3-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-amido)-4-hydroxy-8-methyl-2-oxo-2H-chromen-7-yl)oxy)-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl)oxy)methanimidate
((3R,4S,5R,6R)-6-(3-((2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)amino)-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl) carbamate
{[(3R,4S,5R,6R)-6-{[3-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-amido)-4-hydroxy-8-methyl-2-oxo-2H-chromen-7-yl]oxy}-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl]oxy}methanimidate
RefChem:128230
CHEMBL1097289
CHEBI:211528

2D Structure

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2D Structure of Coumabiocin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7658 76.58%
Caco-2 - 0.8496 84.96%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5344 53.44%
OATP2B1 inhibitior - 0.5079 50.79%
OATP1B1 inhibitior + 0.8976 89.76%
OATP1B3 inhibitior + 0.9314 93.14%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9322 93.22%
BSEP inhibitior + 0.9339 93.39%
P-glycoprotein inhibitior + 0.8105 81.05%
P-glycoprotein substrate + 0.7597 75.97%
CYP3A4 substrate + 0.7220 72.20%
CYP2C9 substrate + 0.5783 57.83%
CYP2D6 substrate - 0.8584 85.84%
CYP3A4 inhibition - 0.8644 86.44%
CYP2C9 inhibition - 0.8438 84.38%
CYP2C19 inhibition - 0.8571 85.71%
CYP2D6 inhibition - 0.9096 90.96%
CYP1A2 inhibition - 0.7831 78.31%
CYP2C8 inhibition + 0.7881 78.81%
CYP inhibitory promiscuity - 0.9466 94.66%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6001 60.01%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9392 93.92%
Skin irritation - 0.8038 80.38%
Skin corrosion - 0.9305 93.05%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3898 38.98%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8778 87.78%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8793 87.93%
Acute Oral Toxicity (c) III 0.6436 64.36%
Estrogen receptor binding + 0.8106 81.06%
Androgen receptor binding + 0.7932 79.32%
Thyroid receptor binding + 0.5819 58.19%
Glucocorticoid receptor binding + 0.7491 74.91%
Aromatase binding + 0.7697 76.97%
PPAR gamma + 0.7925 79.25%
Honey bee toxicity - 0.6958 69.58%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9505 95.05%

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 99.68% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.55% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.22% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.91% 96.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.83% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 94.33% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.95% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.79% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.68% 89.00%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 91.71% 85.83%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.59% 89.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.19% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.94% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.61% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.67% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.48% 91.19%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 87.13% 95.20%
CHEMBL2535 P11166 Glucose transporter 86.44% 98.75%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.47% 94.33%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 85.34% 94.42%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.96% 96.00%
CHEMBL2581 P07339 Cathepsin D 83.95% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.00% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.16% 92.62%
CHEMBL4530 P00488 Coagulation factor XIII 80.89% 96.00%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 80.72% 94.01%

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.
There are no matching plants.

Cross-Links

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PubChem 54734319
LOTUS LTS0261711
wikiData Q105328242