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Fijimycin B

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 ec292932-2af2-46c1-ae93-da49c351f5c7
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3-hydroxy-N-[(3R,6S,7R,10S,13S,16S,22R,24R)-24-hydroxy-7,11,13,17,20-pentamethyl-16-(3-methylbutan-2-yl)-3,10-bis(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide
SMILES (Canonical) CC1C(C(=O)NC(C(=O)N2CC(CC2C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)O1)CC(C)C)C)C)C(C)C(C)C)C)C)O)CC(C)C)NC(=O)C3=C(C=CC=N3)O
SMILES (Isomeric) C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N2C[C@@H](C[C@@H]2C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O1)CC(C)C)C)C)C(C)C(C)C)C)C)O)CC(C)C)NC(=O)C3=C(C=CC=N3)O
InChI InChI=1S/C42H66N8O11/c1-21(2)16-28-40(58)50-19-27(51)18-29(50)41(59)47(10)20-32(53)49(12)35(24(7)23(5)6)38(56)44-25(8)39(57)48(11)30(17-22(3)4)42(60)61-26(9)33(36(54)45-28)46-37(55)34-31(52)14-13-15-43-34/h13-15,21-30,33,35,51-52H,16-20H2,1-12H3,(H,44,56)(H,45,54)(H,46,55)/t24?,25-,26+,27+,28+,29+,30-,33-,35-/m0/s1
InChI Key JINULSLKDMMSQD-LUTITKDXSA-N
Popularity 20 references in papers

Physical and Chemical Properties

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Molecular Formula C42H66N8O11
Molecular Weight 859.00 g/mol
Exact Mass 858.48510495 g/mol
Topological Polar Surface Area (TPSA) 248.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 0.28
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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1350467-22-9
3-hydroxy-N-[(3R,6S,7R,10S,13S,16S,22R,24R)-24-hydroxy-7,11,13,17,20-pentamethyl-16-(3-methylbutan-2-yl)-3,10-bis(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide
CHEMBL1915713

2D Structure

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2D Structure of Fijimycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7153 71.53%
Caco-2 - 0.8632 86.32%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.4944 49.44%
OATP2B1 inhibitior - 0.5745 57.45%
OATP1B1 inhibitior + 0.8204 82.04%
OATP1B3 inhibitior + 0.9158 91.58%
MATE1 inhibitior - 0.7069 70.69%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7287 72.87%
P-glycoprotein inhibitior + 0.7432 74.32%
P-glycoprotein substrate + 0.8847 88.47%
CYP3A4 substrate + 0.7185 71.85%
CYP2C9 substrate + 0.6019 60.19%
CYP2D6 substrate - 0.8615 86.15%
CYP3A4 inhibition - 0.9779 97.79%
CYP2C9 inhibition - 0.8818 88.18%
CYP2C19 inhibition - 0.8496 84.96%
CYP2D6 inhibition - 0.8946 89.46%
CYP1A2 inhibition - 0.9049 90.49%
CYP2C8 inhibition + 0.6519 65.19%
CYP inhibitory promiscuity - 0.9711 97.11%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5989 59.89%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9104 91.04%
Skin irritation - 0.7831 78.31%
Skin corrosion - 0.9327 93.27%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4911 49.11%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.7283 72.83%
skin sensitisation - 0.8678 86.78%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7524 75.24%
Acute Oral Toxicity (c) III 0.5345 53.45%
Estrogen receptor binding + 0.8276 82.76%
Androgen receptor binding + 0.7361 73.61%
Thyroid receptor binding + 0.5861 58.61%
Glucocorticoid receptor binding + 0.7018 70.18%
Aromatase binding + 0.6148 61.48%
PPAR gamma + 0.7952 79.52%
Honey bee toxicity - 0.6825 68.25%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.7592 75.92%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.15% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.84% 85.14%
CHEMBL2581 P07339 Cathepsin D 98.70% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.33% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.58% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.32% 93.56%
CHEMBL255 P29275 Adenosine A2b receptor 90.39% 98.59%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 88.97% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.93% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.81% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.98% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.57% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.33% 94.45%
CHEMBL3038469 P24941 CDK2/Cyclin A 84.99% 91.38%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.93% 99.15%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.83% 96.90%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 84.67% 95.71%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.95% 91.24%
CHEMBL1949 P62937 Cyclophilin A 83.77% 98.57%
CHEMBL4208 P20618 Proteasome component C5 83.19% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 83.10% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.68% 91.11%
CHEMBL4073 P09237 Matrix metalloproteinase 7 81.54% 97.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.07% 94.00%
CHEMBL2535 P11166 Glucose transporter 81.02% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.90% 86.33%

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 57402559
LOTUS LTS0270109
wikiData Q105129211