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Kutzneride 2

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 e062f8ba-84ba-4d4e-93fd-5098cdf2327a
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S)-3-[(1S,4R,7S,12R,14S,17S,20R,23S,31R)-7-tert-butyl-12,26,27-trichloro-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(CC(CN3)Cl)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](CN3)Cl)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/C37H48Cl3N7O12/c1-35(2,3)27-32(55)47-19(10-15(38)13-41-47)29(52)42-18(14-58-5)28(51)43-25(21(48)11-22(49)50)31(54)46-20(30(53)45-26(33(56)59-27)36(4)8-9-36)12-37(57)16-6-7-17(39)23(40)24(16)44-34(37)46/h6-7,15,18-21,25-27,34,41,44,48,57H,8-14H2,1-5H3,(H,42,52)(H,43,51)(H,45,53)(H,49,50)/t15-,18+,19+,20+,21+,25-,26+,27-,34+,37-/m1/s1
InChI Key GOUIVYIRLLTNCF-JJMZTBTASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H48Cl3N7O12
Molecular Weight 889.20 g/mol
Exact Mass 887.242653 g/mol
Topological Polar Surface Area (TPSA) 265.00 Ų
XlogP -0.40
Atomic LogP (AlogP) -0.05
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 6

Synonyms

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CHEMBL507808

2D Structure

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2D Structure of Kutzneride 2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9429 94.29%
Caco-2 - 0.8568 85.68%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Lysosomes 0.5451 54.51%
OATP2B1 inhibitior - 0.8601 86.01%
OATP1B1 inhibitior + 0.8232 82.32%
OATP1B3 inhibitior + 0.9304 93.04%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8515 85.15%
P-glycoprotein inhibitior + 0.7377 73.77%
P-glycoprotein substrate + 0.7531 75.31%
CYP3A4 substrate + 0.7515 75.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8543 85.43%
CYP3A4 inhibition - 0.6387 63.87%
CYP2C9 inhibition - 0.6327 63.27%
CYP2C19 inhibition - 0.6675 66.75%
CYP2D6 inhibition - 0.8296 82.96%
CYP1A2 inhibition - 0.7675 76.75%
CYP2C8 inhibition + 0.7145 71.45%
CYP inhibitory promiscuity - 0.7024 70.24%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7300 73.00%
Carcinogenicity (trinary) Non-required 0.5469 54.69%
Eye corrosion - 0.9807 98.07%
Eye irritation - 0.9098 90.98%
Skin irritation - 0.7623 76.23%
Skin corrosion - 0.9229 92.29%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4680 46.80%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8312 83.12%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.7353 73.53%
Acute Oral Toxicity (c) III 0.5931 59.31%
Estrogen receptor binding + 0.8157 81.57%
Androgen receptor binding + 0.7548 75.48%
Thyroid receptor binding + 0.6374 63.74%
Glucocorticoid receptor binding + 0.6580 65.80%
Aromatase binding + 0.6425 64.25%
PPAR gamma + 0.7838 78.38%
Honey bee toxicity - 0.7303 73.03%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5438 54.38%
Fish aquatic toxicity + 0.8544 85.44%

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 99.37% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.36% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.89% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.19% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.84% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.11% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.05% 86.33%
CHEMBL2581 P07339 Cathepsin D 94.56% 98.95%
CHEMBL222 P23975 Norepinephrine transporter 94.21% 96.06%
CHEMBL221 P23219 Cyclooxygenase-1 91.15% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.68% 97.14%
CHEMBL213 P08588 Beta-1 adrenergic receptor 90.44% 95.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.26% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.96% 86.92%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.34% 100.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.91% 89.62%
CHEMBL5957 P21589 5'-nucleotidase 84.63% 97.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.78% 95.89%
CHEMBL228 P31645 Serotonin transporter 83.36% 95.51%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.18% 90.93%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.51% 89.50%
CHEMBL284 P27487 Dipeptidyl peptidase IV 82.04% 95.69%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.51% 93.04%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.21% 89.05%

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 11564188
LOTUS LTS0155839
wikiData Q77565170