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Pseudomycin-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 7c112a70-e21f-4c29-96e7-78d8986a1eb8
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-[(9E)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxyethyl)-9-ethylidene-12-(1-hydroxyethyl)-27-(3-hydroxyhexadecanoylamino)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H91ClN12O19/c1-4-6-7-8-9-10-11-12-13-14-15-18-30(68)25-38(70)58-36-28-85-53(84)41(37(69)27-54)65-51(81)42(43(73)52(82)83)66-44(74)31(5-2)59-50(80)40(29(3)67)64-47(77)34(21-24-57)61-45(75)32(19-16-17-22-55)60-48(78)35(26-39(71)72)63-46(76)33(20-23-56)62-49(36)79/h5,29-30,32-37,40-43,67-69,73H,4,6-28,55-57H2,1-3H3,(H,58,70)(H,59,80)(H,60,78)(H,61,75)(H,62,79)(H,63,76)(H,64,77)(H,65,81)(H,66,74)(H,71,72)(H,82,83)/b31-5+
InChI Key KZSKIDBMTSZKLE-RHZRYSSHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C53H91ClN12O19
Molecular Weight 1235.80 g/mol
Exact Mass 1234.6211964 g/mol
Topological Polar Surface Area (TPSA) 522.00 Ų
XlogP -4.10
Atomic LogP (AlogP) -4.38
H-Bond Acceptor 20
H-Bond Donor 18
Rotatable Bonds 30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Pseudomycin-C'

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5774 57.74%
Caco-2 - 0.8592 85.92%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4866 48.66%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8262 82.62%
OATP1B3 inhibitior + 0.9185 91.85%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9040 90.40%
P-glycoprotein inhibitior + 0.7417 74.17%
P-glycoprotein substrate + 0.8581 85.81%
CYP3A4 substrate + 0.7199 71.99%
CYP2C9 substrate - 0.8014 80.14%
CYP2D6 substrate - 0.8498 84.98%
CYP3A4 inhibition - 0.7329 73.29%
CYP2C9 inhibition - 0.8833 88.33%
CYP2C19 inhibition - 0.8609 86.09%
CYP2D6 inhibition - 0.9080 90.80%
CYP1A2 inhibition - 0.8636 86.36%
CYP2C8 inhibition + 0.6717 67.17%
CYP inhibitory promiscuity - 0.9805 98.05%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.5061 50.61%
Eye corrosion - 0.9825 98.25%
Eye irritation - 0.8964 89.64%
Skin irritation - 0.7526 75.26%
Skin corrosion - 0.9216 92.16%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6487 64.87%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8413 84.13%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.8947 89.47%
Acute Oral Toxicity (c) III 0.6593 65.93%
Estrogen receptor binding + 0.7143 71.43%
Androgen receptor binding + 0.6976 69.76%
Thyroid receptor binding - 0.4884 48.84%
Glucocorticoid receptor binding + 0.5995 59.95%
Aromatase binding + 0.6698 66.98%
PPAR gamma + 0.7211 72.11%
Honey bee toxicity - 0.7598 75.98%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5208 52.08%
Fish aquatic toxicity + 0.6775 67.75%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.56% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.03% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.40% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.96% 96.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 97.43% 96.47%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 97.34% 96.11%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 96.00% 95.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 95.61% 95.00%
CHEMBL299 P17252 Protein kinase C alpha 95.16% 98.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.78% 99.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.69% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.68% 97.29%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 93.44% 92.88%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 93.26% 92.32%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 93.07% 96.90%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.72% 89.34%
CHEMBL230 P35354 Cyclooxygenase-2 92.44% 89.63%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.92% 97.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 91.67% 95.71%
CHEMBL221 P23219 Cyclooxygenase-1 90.43% 90.17%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.00% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.80% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.79% 90.08%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 89.61% 95.20%
CHEMBL4581 P52732 Kinesin-like protein 1 88.62% 93.18%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.25% 94.80%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.56% 90.71%
CHEMBL4588 P22894 Matrix metalloproteinase 8 87.53% 94.66%
CHEMBL2996 Q05655 Protein kinase C delta 87.32% 97.79%
CHEMBL3837 P07711 Cathepsin L 87.10% 96.61%
CHEMBL236 P41143 Delta opioid receptor 86.71% 99.35%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.40% 100.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 85.96% 91.38%
CHEMBL1801 P00747 Plasminogen 85.06% 92.44%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 84.97% 96.00%
CHEMBL2514 O95665 Neurotensin receptor 2 84.88% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 84.87% 94.73%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.72% 93.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.12% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.85% 89.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.31% 96.61%
CHEMBL4040 P28482 MAP kinase ERK2 83.20% 83.82%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.75% 98.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.41% 97.14%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 81.27% 94.55%
CHEMBL340 P08684 Cytochrome P450 3A4 80.92% 91.19%
CHEMBL3045 P05771 Protein kinase C beta 80.17% 97.63%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.10% 99.23%

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 139583522
LOTUS LTS0276385
wikiData Q75063488