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Fijiolide 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 8c168166-62c1-42bb-a498-3f4788b976c0
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name N-[(3R,4R,14R,19S)-22,25-dichloro-4-[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy-14,23-dihydroxy-17-oxo-2,16-dioxapentacyclo[18.2.2.19,13.03,10.04,8]pentacosa-1(23),5,7,9,11,13(25),20(24),21-octaen-19-yl]acetamide
SMILES (Canonical) CC(=O)NC1CC(=O)OCC(C2=C(C3=C(C=C2)C(C4(C3=CC=C4)OC5C(C(C(C(O5)(C)C)N(C)C)O)O)OC6=C(C=C1C=C6Cl)O)Cl)O
SMILES (Isomeric) CC(=O)N[C@H]1CC(=O)OC[C@@H](C2=C(C3=C(C=C2)[C@H]([C@@]4(C3=CC=C4)O[C@H]5[C@@H]([C@@H]([C@@H](C(O5)(C)C)N(C)C)O)O)OC6=C(C=C1C=C6Cl)O)Cl)O
InChI InChI=1S/C34H38Cl2N2O10/c1-15(39)37-21-13-24(42)45-14-23(41)17-8-9-18-25(26(17)36)19-7-6-10-34(19,31(18)46-29-20(35)11-16(21)12-22(29)40)48-32-28(44)27(43)30(38(4)5)33(2,3)47-32/h6-12,21,23,27-28,30-32,40-41,43-44H,13-14H2,1-5H3,(H,37,39)/t21-,23-,27-,28+,30-,31+,32-,34+/m0/s1
InChI Key UOSXSYLUJCWXEX-POTPYSIGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H38Cl2N2O10
Molecular Weight 705.60 g/mol
Exact Mass 704.1903508 g/mol
Topological Polar Surface Area (TPSA) 167.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 3.49
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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CHEMBL1164839

2D Structure

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2D Structure of Fijiolide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9181 91.81%
Caco-2 - 0.8466 84.66%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6233 62.33%
OATP2B1 inhibitior - 0.5691 56.91%
OATP1B1 inhibitior + 0.8153 81.53%
OATP1B3 inhibitior + 0.9333 93.33%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9937 99.37%
P-glycoprotein inhibitior + 0.7296 72.96%
P-glycoprotein substrate + 0.7365 73.65%
CYP3A4 substrate + 0.7570 75.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8147 81.47%
CYP3A4 inhibition - 0.7419 74.19%
CYP2C9 inhibition - 0.7592 75.92%
CYP2C19 inhibition - 0.7308 73.08%
CYP2D6 inhibition - 0.8898 88.98%
CYP1A2 inhibition - 0.8037 80.37%
CYP2C8 inhibition + 0.7948 79.48%
CYP inhibitory promiscuity - 0.7891 78.91%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.4508 45.08%
Eye corrosion - 0.9842 98.42%
Eye irritation - 0.9265 92.65%
Skin irritation - 0.7703 77.03%
Skin corrosion - 0.9247 92.47%
Ames mutagenesis - 0.5154 51.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3669 36.69%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8401 84.01%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.6113 61.13%
Acute Oral Toxicity (c) III 0.6212 62.12%
Estrogen receptor binding + 0.8101 81.01%
Androgen receptor binding + 0.7255 72.55%
Thyroid receptor binding + 0.6233 62.33%
Glucocorticoid receptor binding + 0.7529 75.29%
Aromatase binding + 0.6261 62.61%
PPAR gamma + 0.7546 75.46%
Honey bee toxicity - 0.6114 61.14%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5299 52.99%
Fish aquatic toxicity + 0.9839 98.39%

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 99.23% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.75% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.64% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.69% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 93.55% 94.73%
CHEMBL226 P30542 Adenosine A1 receptor 91.98% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.78% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 91.00% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.22% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.46% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.70% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.07% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.35% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.59% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.37% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.29% 92.62%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.96% 85.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.79% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.39% 93.03%
CHEMBL259 P32245 Melanocortin receptor 4 84.34% 95.38%
CHEMBL4040 P28482 MAP kinase ERK2 84.08% 83.82%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.28% 91.24%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.24% 96.90%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.70% 85.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.46% 96.77%
CHEMBL2535 P11166 Glucose transporter 80.25% 98.75%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.14% 96.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.05% 90.71%

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 46850183
LOTUS LTS0107708
wikiData Q77372278