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Kutzneride 3

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 6c0a8d7f-051d-4b9b-bb06-9e6650b9b9b3
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3R)-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-25(30),26,28-trien-20-yl]-3-hydroxypropanoic acid
SMILES (Canonical) CC1(CC1)C2C(=O)OC(C(=O)N3C(CCCN3)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](CCCN3)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/C37H49Cl2N7O12/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/h8-9,18-21,25-27,34,40,43,47,56H,6-7,10-15H2,1-5H3,(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 IAEFGGKMOTXDSA-QLXFUGDFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H49Cl2N7O12
Molecular Weight 854.70 g/mol
Exact Mass 853.2816254 g/mol
Topological Polar Surface Area (TPSA) 265.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -0.26
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 6

Synonyms

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CHEMBL476691

2D Structure

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2D Structure of Kutzneride 3

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9435 94.35%
Caco-2 - 0.8553 85.53%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Lysosomes 0.4803 48.03%
OATP2B1 inhibitior - 0.7215 72.15%
OATP1B1 inhibitior + 0.8212 82.12%
OATP1B3 inhibitior + 0.9290 92.90%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9061 90.61%
BSEP inhibitior + 0.8753 87.53%
P-glycoprotein inhibitior + 0.7411 74.11%
P-glycoprotein substrate + 0.7589 75.89%
CYP3A4 substrate + 0.7501 75.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8532 85.32%
CYP3A4 inhibition - 0.6101 61.01%
CYP2C9 inhibition - 0.6239 62.39%
CYP2C19 inhibition - 0.6633 66.33%
CYP2D6 inhibition - 0.8286 82.86%
CYP1A2 inhibition - 0.7729 77.29%
CYP2C8 inhibition + 0.7166 71.66%
CYP inhibitory promiscuity - 0.7012 70.12%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7400 74.00%
Carcinogenicity (trinary) Non-required 0.5508 55.08%
Eye corrosion - 0.9808 98.08%
Eye irritation - 0.9111 91.11%
Skin irritation - 0.7603 76.03%
Skin corrosion - 0.9227 92.27%
Ames mutagenesis - 0.6170 61.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4312 43.12%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.5448 54.48%
skin sensitisation - 0.8320 83.20%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.7443 74.43%
Acute Oral Toxicity (c) III 0.5963 59.63%
Estrogen receptor binding + 0.8140 81.40%
Androgen receptor binding + 0.7566 75.66%
Thyroid receptor binding + 0.6271 62.71%
Glucocorticoid receptor binding + 0.6533 65.33%
Aromatase binding + 0.6497 64.97%
PPAR gamma + 0.7806 78.06%
Honey bee toxicity - 0.7740 77.40%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5938 59.38%
Fish aquatic toxicity + 0.8368 83.68%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.53% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.26% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.52% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.49% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.34% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.45% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.68% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.44% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.56% 95.89%
CHEMBL213 P08588 Beta-1 adrenergic receptor 93.41% 95.56%
CHEMBL222 P23975 Norepinephrine transporter 91.86% 96.06%
CHEMBL228 P31645 Serotonin transporter 90.33% 95.51%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.29% 97.14%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.72% 91.03%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.18% 89.62%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.10% 93.04%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.00% 95.56%
CHEMBL5957 P21589 5'-nucleotidase 87.89% 97.78%
CHEMBL1902 P62942 FK506-binding protein 1A 87.34% 97.05%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.52% 86.92%
CHEMBL217 P14416 Dopamine D2 receptor 84.85% 95.62%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.40% 90.93%
CHEMBL3384 Q16512 Protein kinase N1 84.24% 80.71%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.55% 89.50%
CHEMBL5028 O14672 ADAM10 81.41% 97.50%
CHEMBL3401 O75469 Pregnane X receptor 81.10% 94.73%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.83% 95.00%

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.
Picea abies

Cross-Links

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PubChem 11578761
LOTUS LTS0023642
wikiData Q77517896