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Fumonisin B3

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 39de46c7-f75c-4977-aa67-4b0afde64b45
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Fumonisins
IUPAC Name (2R)-2-[2-[(5R,6R,7S,9S,11R,18S,19S)-19-amino-6-[(3R)-3,4-dicarboxybutanoyl]oxy-11,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H59NO14/c1-5-6-11-21(3)32(49-31(43)19-24(34(46)47)17-29(40)41)27(48-30(42)18-23(33(44)45)16-28(38)39)15-20(2)14-25(36)12-9-7-8-10-13-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1
InChI Key CPCRJSQNWHCGOP-STOIETHLSA-N
Popularity 89 references in papers

Physical and Chemical Properties

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Molecular Formula C34H59NO14
Molecular Weight 705.80 g/mol
Exact Mass 705.39355556 g/mol
Topological Polar Surface Area (TPSA) 268.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 3.59
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 29

Synonyms

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DTXSID20891856
136379-59-4
Fumonisin-B3
RefChem:141699
DTXCID501841949
1,2,3-Propanetricarboxylic acid, 1,1'-(1-(12-amino-4,11-dihydroxy-2-methyltridecyl)-2-(1-methylpentyl)-1,2-ethanediyl) ester
812-040-3
1422359-85-0
(2R)-2-[2-[(5R,6R,7S,9S,11R,18S,19S)-19-amino-6-[(3R)-3,4-dicarboxybutanoyl]oxy-11,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
1,2,3-Propanetricarboxylic acid, 1,1'-[(1S,2R)-1-[(2S,4R,11S,12S)-12-amino-4,11-dihydroxy-2-methyltridecyl]-2-[(1R)-1-methylpentyl]-1,2-ethanediyl] ester, (2R,2'R)-
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Fumonisin B3

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8395 83.95%
Caco-2 - 0.8480 84.80%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6312 63.12%
OATP2B1 inhibitior - 0.5664 56.64%
OATP1B1 inhibitior + 0.8932 89.32%
OATP1B3 inhibitior + 0.9334 93.34%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8323 83.23%
P-glycoprotein inhibitior + 0.7119 71.19%
P-glycoprotein substrate - 0.8115 81.15%
CYP3A4 substrate + 0.5996 59.96%
CYP2C9 substrate - 0.5982 59.82%
CYP2D6 substrate - 0.7891 78.91%
CYP3A4 inhibition - 0.6672 66.72%
CYP2C9 inhibition - 0.8661 86.61%
CYP2C19 inhibition - 0.8353 83.53%
CYP2D6 inhibition - 0.8922 89.22%
CYP1A2 inhibition - 0.6072 60.72%
CYP2C8 inhibition - 0.6722 67.22%
CYP inhibitory promiscuity - 0.9513 95.13%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6630 66.30%
Eye corrosion - 0.9706 97.06%
Eye irritation - 0.8991 89.91%
Skin irritation - 0.8844 88.44%
Skin corrosion - 0.9449 94.49%
Ames mutagenesis - 1.0000 100.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3963 39.63%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.5073 50.73%
skin sensitisation - 0.8740 87.40%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity - 0.7455 74.55%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity + 0.6378 63.78%
Acute Oral Toxicity (c) III 0.7052 70.52%
Estrogen receptor binding + 0.8164 81.64%
Androgen receptor binding + 0.7159 71.59%
Thyroid receptor binding - 0.5507 55.07%
Glucocorticoid receptor binding + 0.6625 66.25%
Aromatase binding + 0.5790 57.90%
PPAR gamma + 0.5666 56.66%
Honey bee toxicity - 0.8927 89.27%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8194 81.94%

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
CHEMBL221 P23219 Cyclooxygenase-1 99.14% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.74% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.96% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.56% 97.29%
CHEMBL1907 P15144 Aminopeptidase N 94.78% 93.31%
CHEMBL236 P41143 Delta opioid receptor 94.78% 99.35%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.74% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.59% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.14% 96.47%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.90% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.77% 96.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.70% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 90.62% 83.82%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.10% 92.86%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.01% 100.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 88.26% 94.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.56% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.02% 90.71%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 85.53% 96.00%
CHEMBL3776 Q14790 Caspase-8 85.29% 97.06%
CHEMBL1255126 O15151 Protein Mdm4 84.96% 90.20%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.57% 100.00%
CHEMBL2885 P07451 Carbonic anhydrase III 84.37% 87.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.11% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.43% 96.00%
CHEMBL2514 O95665 Neurotensin receptor 2 81.56% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.94% 94.45%

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 42608358
LOTUS LTS0037371
wikiData Q76535478