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Depsidomycin 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 56e47ddc-ee8b-4a70-9b42-c2d2a9f76ea9
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2R)-2-formamido-3-methyl-N-[(3R,6S,13R,16R,19R,20S,23S)-20-methyl-3,16-bis(2-methylpropyl)-2,5,12,15,18,22-hexaoxo-13-propan-2-yl-21-oxa-1,4,10,11,14,17,27-heptazatricyclo[21.4.0.06,11]heptacosan-19-yl]butanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H63N9O9/c1-19(2)16-24-31(48)43-29(22(7)8)36(53)45-26(12-10-14-39-45)32(49)42-25(17-20(3)4)35(52)46-27(13-11-15-40-46)37(54)55-23(9)30(34(51)41-24)44-33(50)28(21(5)6)38-18-47/h18-30,39-40H,10-17H2,1-9H3,(H,38,47)(H,41,51)(H,42,49)(H,43,48)(H,44,50)/t23-,24+,25+,26-,27-,28+,29+,30+/m0/s1
InChI Key FEHACNSPRZIUGG-MIRUYOEFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H63N9O9
Molecular Weight 778.00 g/mol
Exact Mass 777.47487462 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP 2.90
Atomic LogP (AlogP) -0.62
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 10

Synonyms

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(2R)-2-((Hydroxymethylidene)amino)-3-methyl-N-((3R,6S,13R,16R,19R,20S,23S)-5,15,18-trihydroxy-20-methyl-3,16-bis(2-methylpropyl)-2,12,22-trioxo-13-(propan-2-yl)-21-oxa-1,4,10,11,14,17,27-heptaazatricyclo(21.4.0.0,)heptacosa-4,14,17-trien-19-yl)butanimidate
(2R)-2-[(Hydroxymethylidene)amino]-3-methyl-N-[(3R,6S,13R,16R,19R,20S,23S)-5,15,18-trihydroxy-20-methyl-3,16-bis(2-methylpropyl)-2,12,22-trioxo-13-(propan-2-yl)-21-oxa-1,4,10,11,14,17,27-heptaazatricyclo[21.4.0.0,]heptacosa-4,14,17-trien-19-yl]butanimidate
(2R)-2-formamido-3-methyl-N-((3R,6S,13R,16R,19R,20S,23S)-20-methyl-3,16-bis(2-methylpropyl)-2,5,12,15,18,22-hexaoxo-13-propan-2-yl-21-oxa-1,4,10,11,14,17,27-heptazatricyclo(21.4.0.06,11)heptacosan-19-yl)butanamide
(2R)-2-formamido-3-methyl-N-[(3R,6S,13R,16R,19R,20S,23S)-20-methyl-3,16-bis(2-methylpropyl)-2,5,12,15,18,22-hexaoxo-13-propan-2-yl-21-oxa-1,4,10,11,14,17,27-heptazatricyclo[21.4.0.06,11]heptacosan-19-yl]butanamide
RefChem:132039
CHEBI:216328
(2R)-2-ormamido-3-methyl-N-[(3R,6S,13R,16R,19R,20S,23S)-20-methyl-3,16-bis(2-methylpropyl)-2,5,12,15,18,22-hexaoxo-13-propan-2-yl-21-oxa-1,4,10,11,14,17,27-heptazatricyclo[21.4.0.06,11]heptacosan-19-yl]butanamide

2D Structure

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2D Structure of Depsidomycin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7737 77.37%
Caco-2 - 0.8501 85.01%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.4895 48.95%
OATP2B1 inhibitior + 0.7065 70.65%
OATP1B1 inhibitior + 0.8037 80.37%
OATP1B3 inhibitior + 0.9320 93.20%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7674 76.74%
P-glycoprotein inhibitior + 0.7464 74.64%
P-glycoprotein substrate + 0.8311 83.11%
CYP3A4 substrate + 0.6628 66.28%
CYP2C9 substrate + 0.5853 58.53%
CYP2D6 substrate - 0.8438 84.38%
CYP3A4 inhibition - 0.8100 81.00%
CYP2C9 inhibition - 0.7880 78.80%
CYP2C19 inhibition - 0.7872 78.72%
CYP2D6 inhibition - 0.8935 89.35%
CYP1A2 inhibition - 0.9001 90.01%
CYP2C8 inhibition - 0.5638 56.38%
CYP inhibitory promiscuity - 0.9579 95.79%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5461 54.61%
Eye corrosion - 0.9822 98.22%
Eye irritation - 0.9084 90.84%
Skin irritation - 0.7690 76.90%
Skin corrosion - 0.9307 93.07%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5782 57.82%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.6446 64.46%
skin sensitisation - 0.8565 85.65%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.6595 65.95%
Acute Oral Toxicity (c) III 0.6170 61.70%
Estrogen receptor binding + 0.7991 79.91%
Androgen receptor binding + 0.6875 68.75%
Thyroid receptor binding + 0.5520 55.20%
Glucocorticoid receptor binding + 0.6333 63.33%
Aromatase binding + 0.6698 66.98%
PPAR gamma + 0.7522 75.22%
Honey bee toxicity - 0.7870 78.70%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity - 0.3888 38.88%

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
CHEMBL4072 P07858 Cathepsin B 99.36% 93.67%
CHEMBL2581 P07339 Cathepsin D 98.03% 98.95%
CHEMBL4801 P29466 Caspase-1 96.65% 96.85%
CHEMBL3468 P55210 Caspase-7 96.49% 95.68%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.18% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.84% 96.09%
CHEMBL3837 P07711 Cathepsin L 94.94% 96.61%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.94% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.95% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.68% 85.14%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 91.54% 95.00%
CHEMBL333 P08253 Matrix metalloproteinase-2 91.42% 96.31%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.68% 89.50%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.41% 94.66%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.14% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.92% 95.56%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.87% 98.05%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.50% 91.03%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 85.48% 90.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.38% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.17% 89.00%
CHEMBL1949 P62937 Cyclophilin A 84.95% 98.57%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.73% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.08% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.87% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.24% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.84% 93.56%
CHEMBL4073 P09237 Matrix metalloproteinase 7 81.18% 97.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.10% 96.77%

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 146684127
LOTUS LTS0035728
wikiData Q104993964