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Duramycin 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 89414328-0058-4a2f-8275-fddfd1516bae
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (1S,4S,13S,16S,19S,22S,25S,28R,31S,37S,40S,41S,44R,47S,50S,53S,56R,65S,70S)-44-amino-31-[(R)-carboxy(hydroxy)methyl]-2,5,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-heptadecahydroxy-37,50-bis(2-hydroxy-2-iminoethyl)-25-(hydroxymethyl)-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-41,47,70-trimethyl-16-(2-methylpropyl)-8-oxo-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecazapentacyclo[38.18.9.319,56.328,53.09,13]triheptaconta-2,5,14,17,20,23,26,29,32,35,38,45,48,51,54,57,66-heptadecaene-65-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C82H115N23O27S3/c1-35(2)21-46-70(118)102-62-38(5)135-34-55-75(123)97-51(72(120)94-47(22-39-15-17-41(107)18-16-39)67(115)89-29-60(111)105-20-10-14-56(105)77(125)95-46)27-86-19-9-8-13-45(81(129)130)92-79(127)61-37(4)134-31-43(83)66(114)90-36(3)65(113)93-50(25-58(85)109)69(117)99-53(74(122)101-55)32-133-33-54(76(124)104-63(64(112)82(131)132)78(126)88-28-59(110)91-49(24-57(84)108)71(119)103-61)100-73(121)52(30-106)98-68(116)48(96-80(62)128)23-40-26-87-44-12-7-6-11-42(40)44/h6-7,11-12,15-18,26,35-38,43,45-56,61-64,86-87,106-107,112H,8-10,13-14,19-25,27-34,83H2,1-5H3,(H2,84,108)(H2,85,109)(H,88,126)(H,89,115)(H,90,114)(H,91,110)(H,92,127)(H,93,113)(H,94,120)(H,95,125)(H,96,128)(H,97,123)(H,98,116)(H,99,117)(H,100,121)(H,101,122)(H,102,118)(H,103,119)(H,104,124)(H,129,130)(H,131,132)/t36-,37-,38-,43-,45-,46-,47-,48-,49-,50-,51-,52-,53+,54-,55-,56-,61+,62+,63-,64+/m0/s1
InChI Key KRKLISUEFJLJGP-RSISPAPISA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C82H115N23O27S3
Molecular Weight 1951.10 g/mol
Exact Mass 1949.7494890 g/mol
Topological Polar Surface Area (TPSA) 928.00 Ų
XlogP -3.80
Atomic LogP (AlogP) 5.00
H-Bond Acceptor 30
H-Bond Donor 29
Rotatable Bonds 14

Synonyms

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132268-38-3
RefChem:920709
(1S,4S,13S,16S,19S,22S,25S,28R,31S,37S,40S,41S,44R,47S,50S,53S,56R,65S,70S)-44-amino-31-((R)-carboxy(hydroxy)methyl)-2,5,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-heptadecahydroxy-37,50-bis(2-hydroxy-2-iminoethyl)-25-(hydroxymethyl)-4-((4-hydroxyphenyl)methyl)-22-(1H-indol-3-ylmethyl)-41,47,70-trimethyl-16-(2-methylpropyl)-8-oxo-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecazapentacyclo(38.18.9.319,56.328,53.09,13)triheptaconta-2,5,14,17,20,23,26,29,32,35,38,45,48,51,54,57,66-heptadecaene-65-carboxylic acid

2D Structure

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2D Structure of Duramycin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7705 77.05%
Caco-2 - 0.8566 85.66%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Nucleus 0.4852 48.52%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8138 81.38%
OATP1B3 inhibitior + 0.9299 92.99%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9644 96.44%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.8568 85.68%
CYP3A4 substrate + 0.7579 75.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8028 80.28%
CYP3A4 inhibition - 0.7883 78.83%
CYP2C9 inhibition - 0.8379 83.79%
CYP2C19 inhibition - 0.7987 79.87%
CYP2D6 inhibition - 0.8540 85.40%
CYP1A2 inhibition - 0.8824 88.24%
CYP2C8 inhibition + 0.8549 85.49%
CYP inhibitory promiscuity - 0.8698 86.98%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5956 59.56%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.8954 89.54%
Skin irritation - 0.7606 76.06%
Skin corrosion - 0.9216 92.16%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7132 71.32%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.8452 84.52%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8682 86.82%
Acute Oral Toxicity (c) III 0.5731 57.31%
Estrogen receptor binding - 0.5888 58.88%
Androgen receptor binding + 0.7718 77.18%
Thyroid receptor binding + 0.8149 81.49%
Glucocorticoid receptor binding + 0.8453 84.53%
Aromatase binding + 0.7862 78.62%
PPAR gamma + 0.8059 80.59%
Honey bee toxicity - 0.6314 63.14%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.9449 94.49%

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 99.81% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.36% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 99.26% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.03% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 99.01% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.84% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.27% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.92% 90.08%
CHEMBL228 P31645 Serotonin transporter 96.61% 95.51%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.09% 97.64%
CHEMBL1914 P06276 Butyrylcholinesterase 95.18% 95.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.07% 95.89%
CHEMBL2535 P11166 Glucose transporter 94.06% 98.75%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 93.32% 91.71%
CHEMBL3310 Q96DB2 Histone deacetylase 11 92.17% 88.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.50% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.46% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.25% 94.45%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 90.06% 93.10%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.93% 99.15%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 89.32% 95.00%
CHEMBL2093869 P05106 Integrin alpha-IIb/beta-3 89.22% 95.42%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.69% 89.00%
CHEMBL3384 Q16512 Protein kinase N1 88.31% 80.71%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 86.42% 90.71%
CHEMBL5805 Q9NR97 Toll-like receptor 8 86.34% 96.25%
CHEMBL1951 P21397 Monoamine oxidase A 86.03% 91.49%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.99% 95.50%
CHEMBL4208 P20618 Proteasome component C5 85.85% 90.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.60% 94.62%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 83.46% 92.68%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.41% 95.56%
CHEMBL1902 P62942 FK506-binding protein 1A 81.68% 97.05%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.61% 94.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.99% 90.93%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.80% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 101611011
LOTUS LTS0018802
wikiData Q105145062