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Gardimycin

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 9bee1669-66f8-47cf-bc74-8e9c1f1eb9e4
Taxonomy Organic Polymers > Polypeptides
IUPAC Name (4R)-4-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-5-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[2-[[(2R)-1-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2R)-1-[[(2S)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILES (Canonical) CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NCC(=O)NC(CO)C(=O)NC(C)C(=O)NCC(=O)NC(CC)C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)O)NC(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)C(C)N
SMILES (Isomeric) CC[C@H](C)[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CC)C(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@H](CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)O)NC(=O)[C@@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N
InChI InChI=1S/C81H132N20O23/c1-20-40(12)63(79(121)89-45(17)67(109)86-44(16)68(110)90-47(19)81(123)124)101-78(120)62(39(10)11)99-72(114)50(22-3)91-58(103)34-84-66(108)43(15)87-76(118)57(36-102)92-59(104)35-85-70(112)56(32-48-33-83-53-28-26-25-27-49(48)53)97-77(119)61(38(8)9)98-69(111)46(18)88-71(113)51(23-4)93-74(116)54(29-30-60(105)106)95-80(122)64(41(13)21-2)100-73(115)52(24-5)94-75(117)55(31-37(6)7)96-65(107)42(14)82/h25-28,33,37-47,50-52,54-57,61-64,83,102H,20-24,29-32,34-36,82H2,1-19H3,(H,84,108)(H,85,112)(H,86,109)(H,87,118)(H,88,113)(H,89,121)(H,90,110)(H,91,103)(H,92,104)(H,93,116)(H,94,117)(H,95,122)(H,96,107)(H,97,119)(H,98,111)(H,99,114)(H,100,115)(H,101,120)(H,105,106)(H,123,124)/t40-,41-,42+,43+,44-,45+,46+,47+,50+,51+,52+,54+,55-,56+,57+,61-,62-,63-,64-/m0/s1
InChI Key LAWKVNVCUPIOMG-HWWYPGLISA-N
Popularity 17 references in papers

Physical and Chemical Properties

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Molecular Formula C81H132N20O23
Molecular Weight 1754.00 g/mol
Exact Mass 1752.97742054 g/mol
Topological Polar Surface Area (TPSA) 660.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -4.23
H-Bond Acceptor 22
H-Bond Donor 23
Rotatable Bonds 54

Synonyms

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Actagardine
Actagardina
Actagardinum
59165-34-3
Antibiotic A 3802-IV-3
DTXSID80207893
Q15633940

2D Structure

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2D Structure of Gardimycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9478 94.78%
Caco-2 - 0.8641 86.41%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4114 41.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8541 85.41%
OATP1B3 inhibitior + 0.9353 93.53%
MATE1 inhibitior - 0.8866 88.66%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9600 96.00%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8259 82.59%
CYP3A4 substrate + 0.7000 70.00%
CYP2C9 substrate - 0.8067 80.67%
CYP2D6 substrate - 0.7984 79.84%
CYP3A4 inhibition - 0.8465 84.65%
CYP2C9 inhibition - 0.8642 86.42%
CYP2C19 inhibition - 0.8397 83.97%
CYP2D6 inhibition - 0.9074 90.74%
CYP1A2 inhibition - 0.8569 85.69%
CYP2C8 inhibition + 0.6488 64.88%
CYP inhibitory promiscuity - 0.9028 90.28%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6350 63.50%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.8957 89.57%
Skin irritation - 0.8027 80.27%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7208 72.08%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.5798 57.98%
skin sensitisation - 0.8825 88.25%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8844 88.44%
Acute Oral Toxicity (c) III 0.6184 61.84%
Estrogen receptor binding + 0.6006 60.06%
Androgen receptor binding + 0.7110 71.10%
Thyroid receptor binding + 0.6931 69.31%
Glucocorticoid receptor binding + 0.7689 76.89%
Aromatase binding + 0.7737 77.37%
PPAR gamma + 0.7564 75.64%
Honey bee toxicity - 0.7747 77.47%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity - 0.4235 42.35%

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
CHEMBL2581 P07339 Cathepsin D 99.95% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.49% 83.82%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 99.07% 97.23%
CHEMBL3837 P07711 Cathepsin L 98.69% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.48% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 97.78% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.32% 96.09%
CHEMBL1255126 O15151 Protein Mdm4 97.21% 90.20%
CHEMBL221 P23219 Cyclooxygenase-1 96.67% 90.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 96.10% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.97% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.60% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.37% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.41% 96.00%
CHEMBL3176 O43603 Galanin receptor 2 91.22% 98.89%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 90.27% 98.33%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 88.94% 100.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.48% 89.62%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.04% 96.90%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 88.01% 96.28%
CHEMBL259 P32245 Melanocortin receptor 4 87.78% 95.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.24% 97.09%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 86.92% 89.33%
CHEMBL4801 P29466 Caspase-1 86.74% 96.85%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.63% 95.50%
CHEMBL2514 O95665 Neurotensin receptor 2 86.58% 100.00%
CHEMBL236 P41143 Delta opioid receptor 86.52% 99.35%
CHEMBL2535 P11166 Glucose transporter 86.32% 98.75%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 86.30% 88.42%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.74% 96.47%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 85.22% 92.80%
CHEMBL1781 P11387 DNA topoisomerase I 84.92% 97.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.82% 88.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 84.39% 97.64%
CHEMBL3308 P55212 Caspase-6 83.70% 97.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.62% 94.62%
CHEMBL340 P08684 Cytochrome P450 3A4 82.55% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.01% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.95% 100.00%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 81.90% 95.48%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.66% 98.05%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 81.50% 96.67%
CHEMBL3776 Q14790 Caspase-8 81.37% 97.06%
CHEMBL220 P22303 Acetylcholinesterase 81.29% 94.45%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.01% 95.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.64% 89.50%
CHEMBL5028 O14672 ADAM10 80.60% 97.50%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.51% 83.10%

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 16132310
LOTUS LTS0147507
wikiData Q15633940