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Fusicoccin A

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 70327c42-35ca-4f5d-b858-905216a0d579
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[(2S,3R,4R,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18-,19-,22-,23+,26-,27+,29-,30-,31-,32-,33-,34-,36+/m1/s1
InChI Key KXTYBXCEQOANSX-PUESDPPPSA-N
Popularity 71 references in papers

Physical and Chemical Properties

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Molecular Formula C36H56O12
Molecular Weight 680.80 g/mol
Exact Mass 680.37717722 g/mol
Topological Polar Surface Area (TPSA) 170.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 2.61
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Fusicoccin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9099 90.99%
Caco-2 - 0.8414 84.14%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8013 80.13%
OATP2B1 inhibitior - 0.8631 86.31%
OATP1B1 inhibitior + 0.8036 80.36%
OATP1B3 inhibitior + 0.9149 91.49%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9011 90.11%
P-glycoprotein inhibitior + 0.7421 74.21%
P-glycoprotein substrate + 0.6392 63.92%
CYP3A4 substrate + 0.7276 72.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8843 88.43%
CYP3A4 inhibition - 0.8062 80.62%
CYP2C9 inhibition - 0.7589 75.89%
CYP2C19 inhibition - 0.8301 83.01%
CYP2D6 inhibition - 0.9417 94.17%
CYP1A2 inhibition - 0.8452 84.52%
CYP2C8 inhibition + 0.6473 64.73%
CYP inhibitory promiscuity - 0.9692 96.92%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6495 64.95%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9224 92.24%
Skin irritation - 0.6105 61.05%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6298 62.98%
skin sensitisation - 0.8583 85.83%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.5717 57.17%
Acute Oral Toxicity (c) III 0.5097 50.97%
Estrogen receptor binding + 0.7358 73.58%
Androgen receptor binding + 0.6489 64.89%
Thyroid receptor binding - 0.5301 53.01%
Glucocorticoid receptor binding + 0.7622 76.22%
Aromatase binding + 0.7392 73.92%
PPAR gamma + 0.6913 69.13%
Honey bee toxicity - 0.6401 64.01%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.9518 95.18%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.54% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.09% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.77% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.22% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.75% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.06% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 92.08% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 92.02% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.46% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.02% 97.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.65% 92.88%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.89% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.17% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.58% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 85.36% 91.19%
CHEMBL5255 O00206 Toll-like receptor 4 85.33% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.60% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.50% 94.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.01% 91.24%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.87% 89.34%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.28% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.26% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.70% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.43% 100.00%
CHEMBL5028 O14672 ADAM10 81.77% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.71% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.49% 91.07%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.47% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.67% 96.00%

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 12309993
LOTUS LTS0060743
wikiData Q105147526