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2-Pyridinecarboxamide, 3-hydroxy-N-[(2Z,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(1-methylpropylidene)-3,7,12-trioxo-9-(3-pyridinylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-

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 b03c2846-99d3-4a23-b1f4-6d26a36b6828
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[(2Z,5R,6S,9S,10R,11R)-2-butan-2-ylidene-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H32N4O8/c1-5-14(2)23-27(37)38-16(4)20(31-25(35)21-19(32)9-7-11-29-21)24(34)30-18(12-17-8-6-10-28-13-17)22(33)15(3)26(36)39-23/h6-11,13,15-16,18,20,22,32-33H,5,12H2,1-4H3,(H,30,34)(H,31,35)/b23-14-/t15-,16-,18+,20+,22-/m1/s1
InChI Key WHIKSLGSXKIHCA-QJJXMMRLSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C27H32N4O8
Molecular Weight 540.60 g/mol
Exact Mass 540.22201399 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 1.18
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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18791-21-4
2-Pyridinecarboxamide, 3-hydroxy-N-[(2Z,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(1-methylpropylidene)-3,7,12-trioxo-9-(3-pyridinylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-
Antibiotic U24544
CHEMBL4229075
N-[(2Z,5R,6S,9S,10R,11R)-2-butan-2-ylidene-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
U24544
J-012100
3-hydroxy-N-[(2Z,5R,6S,9S,10R,11R)-10-hydroxy-5,11-dimethyl-2-(1-methylpropylidene)-3,7,12-trioxo-9-(3-pyridylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide

2D Structure

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2D Structure of 2-Pyridinecarboxamide, 3-hydroxy-N-[(2Z,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(1-methylpropylidene)-3,7,12-trioxo-9-(3-pyridinylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8223 82.23%
Caco-2 - 0.8521 85.21%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Nucleus 0.4647 46.47%
OATP2B1 inhibitior - 0.8559 85.59%
OATP1B1 inhibitior + 0.8584 85.84%
OATP1B3 inhibitior + 0.9236 92.36%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9817 98.17%
BSEP inhibitior + 0.9327 93.27%
P-glycoprotein inhibitior + 0.7020 70.20%
P-glycoprotein substrate + 0.7542 75.42%
CYP3A4 substrate + 0.6477 64.77%
CYP2C9 substrate + 0.6100 61.00%
CYP2D6 substrate - 0.8699 86.99%
CYP3A4 inhibition - 0.7967 79.67%
CYP2C9 inhibition - 0.7155 71.55%
CYP2C19 inhibition - 0.7560 75.60%
CYP2D6 inhibition - 0.9060 90.60%
CYP1A2 inhibition - 0.7946 79.46%
CYP2C8 inhibition + 0.7637 76.37%
CYP inhibitory promiscuity - 0.6586 65.86%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5418 54.18%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9558 95.58%
Skin irritation - 0.7909 79.09%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5789 57.89%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8545 85.45%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8740 87.40%
Acute Oral Toxicity (c) III 0.5768 57.68%
Estrogen receptor binding + 0.6570 65.70%
Androgen receptor binding + 0.6136 61.36%
Thyroid receptor binding + 0.5369 53.69%
Glucocorticoid receptor binding + 0.6759 67.59%
Aromatase binding - 0.5696 56.96%
PPAR gamma + 0.7422 74.22%
Honey bee toxicity - 0.7515 75.15%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9110 91.10%

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
CHEMBL3038469 P24941 CDK2/Cyclin A 96.95% 91.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.86% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.84% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.76% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.15% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 92.54% 94.73%
CHEMBL255 P29275 Adenosine A2b receptor 92.02% 98.59%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.70% 94.80%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.46% 91.11%
CHEMBL2535 P11166 Glucose transporter 91.29% 98.75%
CHEMBL1951 P21397 Monoamine oxidase A 90.93% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.32% 94.00%
CHEMBL262 P49841 Glycogen synthase kinase-3 beta 88.27% 95.72%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.11% 89.34%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.92% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.43% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.41% 99.23%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.37% 91.24%
CHEMBL2736 Q14833 Metabotropic glutamate receptor 4 82.69% 97.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.83% 94.33%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.38% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.52% 90.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.48% 96.90%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.28% 96.00%

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 3034101
LOTUS LTS0016542
wikiData Q105305342