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Fusaricidin C

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 74662aef-27a1-4302-86d2-6061741cc18c
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[(3R,6R,9R,15R,18S)-6-(2-amino-2-oxoethyl)-9-[(1S)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H74N10O12/c1-25(2)36-41(63)51-32(22-29-17-19-30(57)20-18-29)40(62)55-37(27(4)56)42(64)52-33(24-34(46)59)39(61)50-26(3)44(66)67-28(5)38(43(65)54-36)53-35(60)23-31(58)16-14-12-10-8-6-7-9-11-13-15-21-49-45(47)48/h17-20,25-28,31-33,36-38,56-58H,6-16,21-24H2,1-5H3,(H2,46,59)(H,50,61)(H,51,63)(H,52,64)(H,53,60)(H,54,65)(H,55,62)(H4,47,48,49)/t26-,27+,28?,31?,32?,33-,36-,37-,38+/m1/s1
InChI Key ZDWHXIUKVAAEQR-JWHDTRKBSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C45H74N10O12
Molecular Weight 947.10 g/mol
Exact Mass 946.54876783 g/mol
Topological Polar Surface Area (TPSA) 369.00 Ų
XlogP 2.60
Atomic LogP (AlogP) -0.96
H-Bond Acceptor 13
H-Bond Donor 12
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Fusaricidin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5134 51.34%
Caco-2 - 0.8633 86.33%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6505 65.05%
OATP2B1 inhibitior - 0.7178 71.78%
OATP1B1 inhibitior + 0.8214 82.14%
OATP1B3 inhibitior + 0.9341 93.41%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9749 97.49%
P-glycoprotein inhibitior + 0.7386 73.86%
P-glycoprotein substrate + 0.8790 87.90%
CYP3A4 substrate + 0.6984 69.84%
CYP2C9 substrate - 0.6189 61.89%
CYP2D6 substrate - 0.8145 81.45%
CYP3A4 inhibition - 0.8859 88.59%
CYP2C9 inhibition - 0.9180 91.80%
CYP2C19 inhibition - 0.8924 89.24%
CYP2D6 inhibition - 0.9213 92.13%
CYP1A2 inhibition - 0.8875 88.75%
CYP2C8 inhibition + 0.7098 70.98%
CYP inhibitory promiscuity - 0.9875 98.75%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6257 62.57%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9019 90.19%
Skin irritation - 0.7773 77.73%
Skin corrosion - 0.9310 93.10%
Ames mutagenesis - 0.6170 61.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6603 66.03%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8359 83.59%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.6019 60.19%
Acute Oral Toxicity (c) III 0.5996 59.96%
Estrogen receptor binding + 0.8026 80.26%
Androgen receptor binding + 0.7170 71.70%
Thyroid receptor binding + 0.5341 53.41%
Glucocorticoid receptor binding + 0.5892 58.92%
Aromatase binding + 0.6599 65.99%
PPAR gamma + 0.7451 74.51%
Honey bee toxicity - 0.7541 75.41%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5662 56.62%
Fish aquatic toxicity - 0.3771 37.71%

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 98.92% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.62% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.19% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.02% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.83% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 93.63% 83.82%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 92.37% 83.10%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.53% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.41% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.06% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.18% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 87.85% 94.73%
CHEMBL1949 P62937 Cyclophilin A 87.47% 98.57%
CHEMBL2535 P11166 Glucose transporter 87.41% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.40% 97.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.50% 93.10%
CHEMBL2514 O95665 Neurotensin receptor 2 85.38% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.36% 92.88%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.72% 98.05%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 84.43% 89.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.35% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.24% 95.89%
CHEMBL3038469 P24941 CDK2/Cyclin A 84.15% 91.38%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.01% 97.29%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.62% 96.90%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.65% 90.93%
CHEMBL255 P29275 Adenosine A2b receptor 80.91% 98.59%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.70% 95.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.29% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.10% 95.71%

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 139586954
LOTUS LTS0200083
wikiData Q77517925