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Fumonisin FP3

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 a4a12e75-2690-48d9-99d0-1c29570efdd2
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name 2-[2-[6-(3,4-dicarboxybutanoyloxy)-11,18-dihydroxy-19-(3-hydroxypyridin-1-ium-1-yl)-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
SMILES (Canonical) CCCCC(C)C(C(CC(C)CC(CCCCCCC(C(C)[N+]1=CC=CC(=C1)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O
SMILES (Isomeric) CCCCC(C)C(C(CC(C)CC(CCCCCCC(C(C)[N+]1=CC=CC(=C1)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O
InChI InChI=1S/C39H61NO15/c1-5-6-12-25(3)37(55-36(49)22-28(39(52)53)20-34(46)47)32(54-35(48)21-27(38(50)51)19-33(44)45)18-24(2)17-29(41)13-9-7-8-10-15-31(43)26(4)40-16-11-14-30(42)23-40/h11,14,16,23-29,31-32,37,41,43H,5-10,12-13,15,17-22H2,1-4H3,(H4-,42,44,45,46,47,50,51,52,53)/p+1
InChI Key SJFPAYWMTYRRGT-UHFFFAOYSA-O
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C39H62NO15+
Molecular Weight 784.90 g/mol
Exact Mass 784.41194527 g/mol
Topological Polar Surface Area (TPSA) 266.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 4.50
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 30

Synonyms

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182063-60-1
2-[2-[6-(3,4-dicarboxybutanoyloxy)-11,18-dihydroxy-19-(3-hydroxypyridin-1-ium-1-yl)-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
CHEBI:176319
1-{14,15-bis[(3,4-dicarboxybutanoyl)oxy]-3,10-dihydroxy-12,16-dimethylicosan-2-yl}-3-hydroxypyridin-1-ium

2D Structure

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2D Structure of Fumonisin FP3

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5740 57.40%
Caco-2 - 0.8579 85.79%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6202 62.02%
OATP2B1 inhibitior - 0.7209 72.09%
OATP1B1 inhibitior + 0.8419 84.19%
OATP1B3 inhibitior + 0.9157 91.57%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9546 95.46%
P-glycoprotein inhibitior + 0.7453 74.53%
P-glycoprotein substrate - 0.5144 51.44%
CYP3A4 substrate + 0.6539 65.39%
CYP2C9 substrate + 0.6092 60.92%
CYP2D6 substrate - 0.8584 85.84%
CYP3A4 inhibition - 0.8609 86.09%
CYP2C9 inhibition - 0.8742 87.42%
CYP2C19 inhibition - 0.7978 79.78%
CYP2D6 inhibition - 0.8135 81.35%
CYP1A2 inhibition - 0.7768 77.68%
CYP2C8 inhibition + 0.5947 59.47%
CYP inhibitory promiscuity - 0.8996 89.96%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6302 63.02%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9074 90.74%
Skin irritation - 0.7858 78.58%
Skin corrosion - 0.9342 93.42%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6962 69.62%
Micronuclear + 0.5100 51.00%
Hepatotoxicity + 0.5552 55.52%
skin sensitisation - 0.8861 88.61%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.6835 68.35%
Estrogen receptor binding + 0.8298 82.98%
Androgen receptor binding + 0.7353 73.53%
Thyroid receptor binding - 0.5101 51.01%
Glucocorticoid receptor binding + 0.7012 70.12%
Aromatase binding + 0.6198 61.98%
PPAR gamma + 0.7071 70.71%
Honey bee toxicity - 0.8046 80.46%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.8297 82.97%

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
CHEMBL2581 P07339 Cathepsin D 99.64% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.35% 96.09%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 97.22% 94.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.71% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 96.41% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.82% 91.11%
CHEMBL1907 P15144 Aminopeptidase N 91.96% 93.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.53% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.04% 99.17%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.87% 94.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.82% 96.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.79% 97.21%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.71% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 86.82% 94.73%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 85.94% 94.97%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.76% 86.33%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.72% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.09% 90.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.64% 96.95%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.38% 94.23%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.60% 92.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.33% 100.00%

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 10676816
LOTUS LTS0113560
wikiData Q77569707