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Brevetoxin B3 C64 component

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 3a3241f3-7094-45d3-9f35-6b3ff2632e07
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
IUPAC Name 2-[[(1R,3S,5R,7S,8S,10R,12R,14S,16R,17Z,20S,22R,24S,26R,30R,32S)-26-[(2R)-1-[(1R,3S,5R,6S,8R,10S)-3,14-dimethyl-12-oxo-5-tetradecanoyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-6-yl]propan-2-yl]-8-hydroxy-7,20,30,32-tetramethyl-27-oxo-2,6,11,15,21,25,31-heptaoxaheptacyclo[18.13.0.03,16.05,14.07,12.022,32.024,30]tritriacont-17-en-10-yl]methyl]prop-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C64H96O17/c1-10-11-12-13-14-15-16-17-18-19-20-23-55(67)76-48-35-62(7)50(33-47-58(80-62)38(3)29-56(68)75-47)73-43(48)28-37(2)57-41(65)24-26-61(6)51(77-57)34-52-63(8,81-61)36-54-60(5,79-52)25-21-22-42-44(74-54)31-46-45(72-42)32-53-64(9,78-46)49(66)30-40(71-53)27-39(4)59(69)70/h21-22,29,37,40,42-54,57-58,66H,4,10-20,23-28,30-36H2,1-3,5-9H3,(H,69,70)/b22-21-/t37-,40-,42-,43+,44+,45+,46-,47+,48-,49+,50-,51+,52-,53-,54-,57-,58-,60+,61-,62+,63+,64+/m1/s1
InChI Key QJKYXGMUFYYRMO-AHFQZOHCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C64H96O17
Molecular Weight 1137.40 g/mol
Exact Mass 1136.66475159 g/mol
Topological Polar Surface Area (TPSA) 210.00 Ų
XlogP 9.60
Atomic LogP (AlogP) 9.77
H-Bond Acceptor 16
H-Bond Donor 2
Rotatable Bonds 19

Synonyms

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DTXSID701021777
171527-63-2

2D Structure

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2D Structure of Brevetoxin B3 C64 component

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9587 95.87%
Caco-2 - 0.8595 85.95%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6884 68.84%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8024 80.24%
OATP1B3 inhibitior + 0.8079 80.79%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9790 97.90%
P-glycoprotein inhibitior + 0.7472 74.72%
P-glycoprotein substrate + 0.8275 82.75%
CYP3A4 substrate + 0.7539 75.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9051 90.51%
CYP3A4 inhibition + 0.5963 59.63%
CYP2C9 inhibition - 0.8336 83.36%
CYP2C19 inhibition - 0.7895 78.95%
CYP2D6 inhibition - 0.9477 94.77%
CYP1A2 inhibition - 0.8593 85.93%
CYP2C8 inhibition + 0.8196 81.96%
CYP inhibitory promiscuity - 0.9346 93.46%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6566 65.66%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.8989 89.89%
Skin irritation + 0.5682 56.82%
Skin corrosion - 0.9264 92.64%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7382 73.82%
Micronuclear - 0.7800 78.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8512 85.12%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.6967 69.67%
Acute Oral Toxicity (c) III 0.4254 42.54%
Estrogen receptor binding + 0.7634 76.34%
Androgen receptor binding + 0.7619 76.19%
Thyroid receptor binding + 0.6536 65.36%
Glucocorticoid receptor binding + 0.7846 78.46%
Aromatase binding + 0.6402 64.02%
PPAR gamma + 0.7935 79.35%
Honey bee toxicity - 0.6693 66.93%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5437 54.37%
Fish aquatic toxicity + 0.9933 99.33%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.83% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 98.55% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 97.94% 97.79%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 97.67% 85.94%
CHEMBL230 P35354 Cyclooxygenase-2 96.75% 89.63%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.48% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.51% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.37% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.81% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.79% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.48% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.31% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.21% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.67% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.54% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 90.31% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.89% 89.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.48% 92.86%
CHEMBL221 P23219 Cyclooxygenase-1 89.47% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.17% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.40% 94.45%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 88.22% 90.24%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.20% 94.66%
CHEMBL1871 P10275 Androgen Receptor 87.38% 96.43%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.30% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.46% 96.38%
CHEMBL3045 P05771 Protein kinase C beta 86.27% 97.63%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.73% 92.62%
CHEMBL4072 P07858 Cathepsin B 85.59% 93.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.40% 97.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.39% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.48% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.41% 91.07%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.74% 94.08%
CHEMBL5028 O14672 ADAM10 83.26% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.66% 96.90%

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 10653833
LOTUS LTS0147045
wikiData Q105222738