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Coumabiocin B

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 cb8cafc5-7b7a-4b26-846d-797b53a3841f
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides
IUPAC Name [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[(2-propan-2-yl-2,3-dihydro-1-benzofuran-5-carbonyl)amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H36N2O11/c1-13(2)20-12-16-11-15(7-9-19(16)40-20)27(36)33-21-22(34)17-8-10-18(14(3)24(17)42-28(21)37)41-29-23(35)25(43-30(32)38)26(39-6)31(4,5)44-29/h7-11,13,20,23,25-26,29,34-35H,12H2,1-6H3,(H2,32,38)(H,33,36)/t20?,23-,25+,26-,29-/m1/s1
InChI Key YNRLZXZXAKJHIR-KJNXQIJGSA-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 3.10
Atomic LogP (AlogP) 3.37
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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Comabiocin B
CHEMBL1097288

2D Structure

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2D Structure of Coumabiocin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8277 82.77%
Caco-2 - 0.8415 84.15%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5004 50.04%
OATP2B1 inhibitior + 0.5010 50.10%
OATP1B1 inhibitior + 0.8973 89.73%
OATP1B3 inhibitior + 0.9346 93.46%
MATE1 inhibitior - 0.8246 82.46%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9676 96.76%
P-glycoprotein inhibitior + 0.7936 79.36%
P-glycoprotein substrate + 0.8088 80.88%
CYP3A4 substrate + 0.7118 71.18%
CYP2C9 substrate + 0.5907 59.07%
CYP2D6 substrate - 0.8588 85.88%
CYP3A4 inhibition - 0.8945 89.45%
CYP2C9 inhibition - 0.8179 81.79%
CYP2C19 inhibition - 0.8711 87.11%
CYP2D6 inhibition - 0.8985 89.85%
CYP1A2 inhibition - 0.8031 80.31%
CYP2C8 inhibition + 0.7472 74.72%
CYP inhibitory promiscuity - 0.9089 90.89%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5120 51.20%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9386 93.86%
Skin irritation - 0.8140 81.40%
Skin corrosion - 0.9362 93.62%
Ames mutagenesis - 0.5237 52.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4513 45.13%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8680 86.80%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.8329 83.29%
Acute Oral Toxicity (c) III 0.6026 60.26%
Estrogen receptor binding + 0.8005 80.05%
Androgen receptor binding + 0.7697 76.97%
Thyroid receptor binding + 0.5713 57.13%
Glucocorticoid receptor binding + 0.7532 75.32%
Aromatase binding + 0.7262 72.62%
PPAR gamma + 0.7913 79.13%
Honey bee toxicity - 0.6829 68.29%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9545 95.45%

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 99.56% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.55% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 96.79% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 96.35% 96.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.98% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 95.21% 91.07%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 94.72% 89.34%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.49% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.80% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.92% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.61% 94.00%
CHEMBL2535 P11166 Glucose transporter 90.36% 98.75%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 90.22% 85.83%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.14% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 88.95% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.79% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.67% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.68% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.75% 86.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.41% 94.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.76% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.60% 100.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.27% 94.80%
CHEMBL3401 O75469 Pregnane X receptor 83.45% 94.73%
CHEMBL2581 P07339 Cathepsin D 83.13% 98.95%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.37% 95.71%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.56% 98.75%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 81.43% 94.42%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.25% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.22% 89.62%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.89% 96.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.05% 96.00%

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 54734318
LOTUS LTS0196768
wikiData Q77483652