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Kutzneride 6

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 ab27bc61-8fb0-4eca-b97d-5a8b22b6489a
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3R)-3-[(1S,4R,7S,12R,14S,17S,20R,23S,31R)-7-tert-butyl-26,27-dichloro-12,31-dihydroxy-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(CC(C=N3)O)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](C[C@H](C=N3)O)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/C37H47Cl2N7O13/c1-35(2,3)27-32(55)46-19(10-15(47)13-40-46)29(52)41-18(14-58-5)28(51)42-25(21(48)11-22(49)50)31(54)45-20(30(53)44-26(33(56)59-27)36(4)8-9-36)12-37(57)16-6-7-17(38)23(39)24(16)43-34(37)45/h6-7,13,15,18-21,25-27,34,43,47-48,57H,8-12,14H2,1-5H3,(H,41,52)(H,42,51)(H,44,53)(H,49,50)/t15-,18+,19+,20+,21-,25-,26+,27-,34+,37-/m1/s1
InChI Key ZIRIUMCQSORLJA-HDJMJMBUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H47Cl2N7O13
Molecular Weight 868.70 g/mol
Exact Mass 867.2608900 g/mol
Topological Polar Surface Area (TPSA) 286.00 Ų
XlogP 0.60
Atomic LogP (AlogP) -0.81
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 6

Synonyms

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CHEMBL504428

2D Structure

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2D Structure of Kutzneride 6

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9278 92.78%
Caco-2 - 0.8566 85.66%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Lysosomes 0.5516 55.16%
OATP2B1 inhibitior - 0.8606 86.06%
OATP1B1 inhibitior + 0.8236 82.36%
OATP1B3 inhibitior + 0.9315 93.15%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8673 86.73%
P-glycoprotein inhibitior + 0.7451 74.51%
P-glycoprotein substrate + 0.7728 77.28%
CYP3A4 substrate + 0.7560 75.60%
CYP2C9 substrate - 0.7985 79.85%
CYP2D6 substrate - 0.8528 85.28%
CYP3A4 inhibition - 0.6134 61.34%
CYP2C9 inhibition - 0.6504 65.04%
CYP2C19 inhibition - 0.6681 66.81%
CYP2D6 inhibition - 0.8601 86.01%
CYP1A2 inhibition - 0.7453 74.53%
CYP2C8 inhibition + 0.7253 72.53%
CYP inhibitory promiscuity - 0.7503 75.03%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7400 74.00%
Carcinogenicity (trinary) Non-required 0.5464 54.64%
Eye corrosion - 0.9803 98.03%
Eye irritation - 0.9109 91.09%
Skin irritation - 0.7650 76.50%
Skin corrosion - 0.9228 92.28%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4229 42.29%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5427 54.27%
skin sensitisation - 0.8280 82.80%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity + 0.7535 75.35%
Acute Oral Toxicity (c) III 0.6080 60.80%
Estrogen receptor binding + 0.8065 80.65%
Androgen receptor binding + 0.7565 75.65%
Thyroid receptor binding + 0.6366 63.66%
Glucocorticoid receptor binding + 0.6722 67.22%
Aromatase binding + 0.6184 61.84%
PPAR gamma + 0.7737 77.37%
Honey bee toxicity - 0.7412 74.12%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5938 59.38%
Fish aquatic toxicity + 0.9118 91.18%

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 99.42% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.14% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.88% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.48% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.30% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.22% 97.09%
CHEMBL2581 P07339 Cathepsin D 96.16% 98.95%
CHEMBL222 P23975 Norepinephrine transporter 94.67% 96.06%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.96% 86.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 90.46% 100.00%
CHEMBL284 P27487 Dipeptidyl peptidase IV 89.09% 95.69%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.01% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.83% 95.56%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.53% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.67% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.33% 97.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.16% 96.90%
CHEMBL5957 P21589 5'-nucleotidase 84.00% 97.78%
CHEMBL204 P00734 Thrombin 83.89% 96.01%
CHEMBL228 P31645 Serotonin transporter 82.59% 95.51%
CHEMBL3384 Q16512 Protein kinase N1 82.10% 80.71%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.08% 90.93%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.04% 99.15%

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 44566398
LOTUS LTS0055703
wikiData Q105377413