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Kutzneride 9

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 49f52a34-b75e-49f8-a98e-021d6e3706be
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S)-3-[(1S,4R,7S,14S,17S,20R,23S,31R)-7-tert-butyl-26,27-dichloro-31-hydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-2,5,8,15,18,21-hexaoxo-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-10,25(30),26,28-tetraen-20-yl]-3-hydroxypropanoic acid
SMILES (Canonical) CC1(CC1)C2C(=O)OC(C(=O)N3C(CCC=N3)C(=O)NC(C(=O)NC(C(=O)N4C(CC5(C4NC6=C5C=CC(=C6Cl)Cl)O)C(=O)N2)C(CC(=O)O)O)COC)C(C)(C)C
SMILES (Isomeric) CC1(CC1)[C@@H]2C(=O)O[C@H](C(=O)N3[C@@H](CCC=N3)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N4[C@@H](C[C@@]5([C@H]4NC6=C5C=CC(=C6Cl)Cl)O)C(=O)N2)[C@H](CC(=O)O)O)COC)C(C)(C)C
InChI InChI=1S/C37H47Cl2N7O12/c1-35(2,3)27-32(54)46-19(7-6-12-40-46)29(51)41-18(15-57-5)28(50)42-25(21(47)13-22(48)49)31(53)45-20(30(52)44-26(33(55)58-27)36(4)10-11-36)14-37(56)16-8-9-17(38)23(39)24(16)43-34(37)45/h8-9,12,18-21,25-27,34,43,47,56H,6-7,10-11,13-15H2,1-5H3,(H,41,51)(H,42,50)(H,44,52)(H,48,49)/t18-,19-,20-,21-,25+,26-,27+,34-,37+/m0/s1
InChI Key IURQCOHKGOZHQD-DGKNJCPKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H47Cl2N7O12
Molecular Weight 852.70 g/mol
Exact Mass 851.2659753 g/mol
Topological Polar Surface Area (TPSA) 266.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 0.22
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

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CHEMBL503540

2D Structure

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2D Structure of Kutzneride 9

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9273 92.73%
Caco-2 - 0.8546 85.46%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Lysosomes 0.4806 48.06%
OATP2B1 inhibitior - 0.8614 86.14%
OATP1B1 inhibitior + 0.8221 82.21%
OATP1B3 inhibitior + 0.9303 93.03%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9061 90.61%
BSEP inhibitior + 0.8982 89.82%
P-glycoprotein inhibitior + 0.7466 74.66%
P-glycoprotein substrate + 0.7515 75.15%
CYP3A4 substrate + 0.7502 75.02%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8546 85.46%
CYP3A4 inhibition - 0.5601 56.01%
CYP2C9 inhibition - 0.6408 64.08%
CYP2C19 inhibition - 0.6566 65.66%
CYP2D6 inhibition - 0.8557 85.57%
CYP1A2 inhibition - 0.7525 75.25%
CYP2C8 inhibition + 0.7462 74.62%
CYP inhibitory promiscuity - 0.7392 73.92%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.5500 55.00%
Eye corrosion - 0.9803 98.03%
Eye irritation - 0.9127 91.27%
Skin irritation - 0.7623 76.23%
Skin corrosion - 0.9219 92.19%
Ames mutagenesis - 0.6270 62.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4667 46.67%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8281 82.81%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity + 0.8432 84.32%
Acute Oral Toxicity (c) III 0.6105 61.05%
Estrogen receptor binding + 0.8066 80.66%
Androgen receptor binding + 0.7575 75.75%
Thyroid receptor binding + 0.6397 63.97%
Glucocorticoid receptor binding + 0.6561 65.61%
Aromatase binding + 0.6296 62.96%
PPAR gamma + 0.7691 76.91%
Honey bee toxicity - 0.7732 77.32%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6338 63.38%
Fish aquatic toxicity + 0.8999 89.99%

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 99.44% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.37% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.10% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.74% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.71% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.43% 97.09%
CHEMBL2581 P07339 Cathepsin D 95.30% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.51% 86.33%
CHEMBL213 P08588 Beta-1 adrenergic receptor 92.35% 95.56%
CHEMBL222 P23975 Norepinephrine transporter 90.21% 96.06%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.88% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 88.10% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.61% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.95% 97.14%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.80% 86.92%
CHEMBL5957 P21589 5'-nucleotidase 82.68% 97.78%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.27% 89.62%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 82.04% 94.78%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.84% 93.04%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.76% 94.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.70% 95.00%
CHEMBL204 P00734 Thrombin 80.66% 96.01%
CHEMBL3384 Q16512 Protein kinase N1 80.51% 80.71%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.32% 90.93%

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.
Picea abies

Cross-Links

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PubChem 16099521
LOTUS LTS0166952
wikiData Q77559839