PlantaeDB Logo
Login Sign-up

Fumonisin FP1

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

Top
Internal ID 5f47b330-8545-4046-a9a3-265e74071ac3
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name 2-[2-[6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-19-(3-hydroxypyridin-1-ium-1-yl)-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H61NO16/c1-5-6-10-24(3)37(56-36(50)20-27(39(53)54)18-34(47)48)32(55-35(49)19-26(38(51)52)17-33(45)46)16-23(2)15-28(41)11-7-8-12-29(42)21-31(44)25(4)40-14-9-13-30(43)22-40/h9,13-14,22-29,31-32,37,41-42,44H,5-8,10-12,15-21H2,1-4H3,(H4-,43,45,46,47,48,51,52,53,54)/p+1
InChI Key PUBXIIADYBXHSN-UHFFFAOYSA-O
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C39H62NO16+
Molecular Weight 800.90 g/mol
Exact Mass 800.40685989 g/mol
Topological Polar Surface Area (TPSA) 287.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.47
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 30

Synonyms

Top
2-[2-[6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-19-(3-hydroxypyridin-1-ium-1-yl)-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
1-(14,15-bis((3,4-dicarboxybutanoyl)oxy)-3,5,10-trihydroxy-12,16-dimethylicosan-2-yl)-3-hydroxypyridin-1-ium
1-{14,15-bis[(3,4-dicarboxybutanoyl)oxy]-3,5,10-trihydroxy-12,16-dimethylicosan-2-yl}-3-hydroxypyridin-1-ium
2-(2-(6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-19-(3-hydroxypyridin-1-ium-1-yl)-5,9-dimethylicosan-7-yl)oxy-2-oxoethyl)butanedioic acid
Fumonisin FP(1)
RefChem:141705
182063-58-7
SCHEMBL29501284
CHEBI:198122
1-[(1S,2S,4R,9R,11S,13S,14R,15R)-13,14-Bis[(3R)-1,5-dioxo-3-carboxy-5-hydroxypentoxy]-2,4,9-trihydroxy-1,11,15-trimethylnonadecyl]-3-hydroxypyridinium

2D Structure

Top
2D Structure of Fumonisin FP1

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7423 74.23%
Caco-2 - 0.8632 86.32%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4845 48.45%
OATP2B1 inhibitior - 0.7257 72.57%
OATP1B1 inhibitior + 0.8366 83.66%
OATP1B3 inhibitior + 0.9156 91.56%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9159 91.59%
P-glycoprotein inhibitior + 0.7371 73.71%
P-glycoprotein substrate - 0.5358 53.58%
CYP3A4 substrate + 0.6471 64.71%
CYP2C9 substrate + 0.6092 60.92%
CYP2D6 substrate - 0.8584 85.84%
CYP3A4 inhibition - 0.8075 80.75%
CYP2C9 inhibition - 0.8646 86.46%
CYP2C19 inhibition - 0.7879 78.79%
CYP2D6 inhibition - 0.8228 82.28%
CYP1A2 inhibition - 0.7716 77.16%
CYP2C8 inhibition + 0.5771 57.71%
CYP inhibitory promiscuity - 0.8983 89.83%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6232 62.32%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9077 90.77%
Skin irritation - 0.7794 77.94%
Skin corrosion - 0.9305 93.05%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7008 70.08%
Micronuclear + 0.5600 56.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8777 87.77%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.4840 48.40%
Acute Oral Toxicity (c) III 0.6681 66.81%
Estrogen receptor binding + 0.8221 82.21%
Androgen receptor binding + 0.7208 72.08%
Thyroid receptor binding - 0.5178 51.78%
Glucocorticoid receptor binding + 0.6936 69.36%
Aromatase binding + 0.5939 59.39%
PPAR gamma + 0.7131 71.31%
Honey bee toxicity - 0.8125 81.25%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.7794 77.94%

Targets

Top

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 99.61% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.24% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.71% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 96.52% 90.17%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 95.97% 94.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.81% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.67% 95.56%
CHEMBL1907 P15144 Aminopeptidase N 89.88% 93.31%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.82% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.40% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 87.10% 94.73%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.93% 94.62%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.13% 97.21%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.09% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.92% 86.33%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 85.06% 94.97%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.72% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.37% 90.71%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.61% 94.23%

Plants that contains it

Top
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

Top
PubChem 10605443
LOTUS LTS0100710
wikiData Q75058381