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Hydroxy-fumonisin C1

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 0c513dbc-037e-4478-904a-6a490bbc97f7
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name 2-[2-[(5R,6R,7S,9S,11R,16R,18R)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,17,18-tetrahydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H57NO16/c1-4-5-8-19(3)31(50-29(43)16-21(33(47)48)14-27(40)41)25(49-28(42)15-20(32(45)46)13-26(38)39)12-18(2)11-22(35)9-6-7-10-23(36)30(44)24(37)17-34/h18-25,30-31,35-37,44H,4-17,34H2,1-3H3,(H,38,39)(H,40,41)(H,45,46)(H,47,48)/t18-,19+,20?,21?,22+,23+,24+,25-,30?,31+/m0/s1
InChI Key FYZZDZVZFRCZJB-MQKWQYMLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C33H57NO16
Molecular Weight 723.80 g/mol
Exact Mass 723.36773473 g/mol
Topological Polar Surface Area (TPSA) 309.00 Ų
XlogP -1.90
Atomic LogP (AlogP) 1.15
H-Bond Acceptor 13
H-Bond Donor 9
Rotatable Bonds 29

Synonyms

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2-[2-[(5R,6R,7S,9S,11R,16R,18R)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,17,18-tetrahydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid
2-(2-(((5R,6R,7S,9S,11R,16R,18R)-19-amino-6-((3,4-dicarboxybutanoyl)oxy)-11,16,17,18-tetrahydroxy-5,9-dimethylnonadecan-7-yl)oxy)-2-oxoethyl)butanedioate
2-(2-((5R,6R,7S,9S,11R,16R,18R)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,17,18-tetrahydroxy-5,9-dimethylnonadecan-7-yl)oxy-2-oxoethyl)butanedioic acid
2-(2-{[(5R,6R,7S,9S,11R,16R,18R)-19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,16,17,18-tetrahydroxy-5,9-dimethylnonadecan-7-yl]oxy}-2-oxoethyl)butanedioate
RefChem:147122
CHEBI:189370

2D Structure

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2D Structure of Hydroxy-fumonisin C1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5616 56.16%
Caco-2 - 0.8610 86.10%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6181 61.81%
OATP2B1 inhibitior - 0.5664 56.64%
OATP1B1 inhibitior + 0.8736 87.36%
OATP1B3 inhibitior + 0.9242 92.42%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.4692 46.92%
P-glycoprotein inhibitior + 0.6889 68.89%
P-glycoprotein substrate - 0.6827 68.27%
CYP3A4 substrate + 0.6113 61.13%
CYP2C9 substrate + 0.5865 58.65%
CYP2D6 substrate - 0.8023 80.23%
CYP3A4 inhibition - 0.6702 67.02%
CYP2C9 inhibition - 0.8286 82.86%
CYP2C19 inhibition - 0.8261 82.61%
CYP2D6 inhibition - 0.8428 84.28%
CYP1A2 inhibition - 0.6838 68.38%
CYP2C8 inhibition - 0.6549 65.49%
CYP inhibitory promiscuity - 0.9588 95.88%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6803 68.03%
Eye corrosion - 0.9787 97.87%
Eye irritation - 0.9006 90.06%
Skin irritation - 0.8802 88.02%
Skin corrosion - 0.9706 97.06%
Ames mutagenesis - 0.9300 93.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6803 68.03%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8546 85.46%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity - 0.9000 90.00%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.6109 61.09%
Acute Oral Toxicity (c) III 0.6358 63.58%
Estrogen receptor binding + 0.7979 79.79%
Androgen receptor binding + 0.7294 72.94%
Thyroid receptor binding - 0.5584 55.84%
Glucocorticoid receptor binding + 0.6542 65.42%
Aromatase binding + 0.5796 57.96%
PPAR gamma + 0.5787 57.87%
Honey bee toxicity - 0.8634 86.34%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity - 0.4033 40.33%

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
CHEMBL221 P23219 Cyclooxygenase-1 99.14% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.52% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.11% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.01% 97.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.23% 93.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.29% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.67% 97.21%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.49% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.15% 99.17%
CHEMBL1907 P15144 Aminopeptidase N 90.99% 93.31%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.80% 100.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.98% 94.08%
CHEMBL236 P41143 Delta opioid receptor 87.69% 99.35%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.76% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.56% 90.71%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 85.54% 96.00%
CHEMBL3776 Q14790 Caspase-8 85.21% 97.06%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.69% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.64% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.33% 96.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.04% 97.25%
CHEMBL299 P17252 Protein kinase C alpha 81.93% 98.03%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.78% 95.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.14% 92.86%
CHEMBL1255126 O15151 Protein Mdm4 80.43% 90.20%

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 139588218
LOTUS LTS0030382
wikiData Q105004826