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Folimycin

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 b519e91b-e1f1-4db6-bf53-a66d07bbe01a
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(2R,3S,4R,6R)-6-[(2S,4R,5S)-2-[4-[(4E,6E,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15+,24-17+,25-20+,36-21-/t26?,27?,28-,29?,30?,31-,32?,33-,34?,35?,37-,38+,39?,40?,41?,42?,43-,46+/m1/s1
InChI Key DJZCTUVALDDONK-LWLXYWDNSA-N
Popularity 717 references in papers

Physical and Chemical Properties

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Molecular Formula C46H75NO14
Molecular Weight 866.10 g/mol
Exact Mass 865.51875607 g/mol
Topological Polar Surface Area (TPSA) 226.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 4.98
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 11

Synonyms

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TAN 1323B
80890-47-7
Concanamycin A, >=70% (HPLC)
Concanamycin A, from Streptomyces sp., >=80% (HPLC)

2D Structure

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2D Structure of Folimycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7876 78.76%
Caco-2 - 0.8672 86.72%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.3811 38.11%
OATP2B1 inhibitior - 0.8605 86.05%
OATP1B1 inhibitior + 0.8121 81.21%
OATP1B3 inhibitior + 0.9228 92.28%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9394 93.94%
P-glycoprotein inhibitior + 0.7472 74.72%
P-glycoprotein substrate + 0.8561 85.61%
CYP3A4 substrate + 0.7352 73.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8777 87.77%
CYP3A4 inhibition - 0.6829 68.29%
CYP2C9 inhibition - 0.8221 82.21%
CYP2C19 inhibition - 0.7873 78.73%
CYP2D6 inhibition - 0.8878 88.78%
CYP1A2 inhibition - 0.8594 85.94%
CYP2C8 inhibition + 0.7703 77.03%
CYP inhibitory promiscuity - 0.8372 83.72%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5330 53.30%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9069 90.69%
Skin irritation - 0.7425 74.25%
Skin corrosion - 0.9303 93.03%
Ames mutagenesis + 0.5030 50.30%
Human Ether-a-go-go-Related Gene inhibition + 0.7316 73.16%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.5243 52.43%
skin sensitisation - 0.8567 85.67%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.9134 91.34%
Acute Oral Toxicity (c) III 0.5085 50.85%
Estrogen receptor binding + 0.7756 77.56%
Androgen receptor binding + 0.6258 62.58%
Thyroid receptor binding + 0.5771 57.71%
Glucocorticoid receptor binding + 0.8128 81.28%
Aromatase binding + 0.5477 54.77%
PPAR gamma + 0.8015 80.15%
Honey bee toxicity - 0.5928 59.28%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9061 90.61%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.86% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.41% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.29% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.17% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.64% 97.25%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 92.81% 83.57%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.24% 96.47%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.23% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.70% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.65% 96.95%
CHEMBL221 P23219 Cyclooxygenase-1 90.42% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.99% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.37% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.80% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.49% 99.23%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.40% 96.21%
CHEMBL226 P30542 Adenosine A1 receptor 86.75% 95.93%
CHEMBL2581 P07339 Cathepsin D 86.61% 98.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.21% 97.21%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.03% 96.77%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.03% 91.07%
CHEMBL1902 P62942 FK506-binding protein 1A 86.02% 97.05%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.71% 96.61%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.67% 97.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.56% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.31% 89.00%
CHEMBL5028 O14672 ADAM10 84.49% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 84.34% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.13% 96.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.01% 93.00%
CHEMBL4208 P20618 Proteasome component C5 83.38% 90.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.59% 92.94%
CHEMBL2535 P11166 Glucose transporter 82.10% 98.75%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.68% 97.36%
CHEMBL3401 O75469 Pregnane X receptor 81.14% 94.73%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.04% 95.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.38% 95.89%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.30% 94.80%

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 16211793
LOTUS LTS0101213
wikiData Q105104026