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Kibdelin D

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 e145eae3-9e4a-459e-b3f9-e6f112ff481a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 5,15,32,65-tetrachloro-64-[3-[[(E)-dec-4-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C81H82Cl4N8O29/c1-3-4-5-6-7-8-9-10-53(100)87-63-68(105)66(103)51(28-94)120-80(63)122-72-49-22-33-23-50(72)118-71-41(83)19-34(20-42(71)84)65(102)62-78(113)91-60(79(114)115)38-24-35(96)25-48(119-81-70(107)69(106)67(104)52(29-95)121-81)54(38)37-17-30(11-14-43(37)97)57(74(109)93-62)88-75(110)58(33)89-76(111)59-39-26-36(27-45(99)55(39)85)116-47-21-31(12-15-44(47)98)56(86-2)73(108)92-61(77(112)90-59)64(101)32-13-16-46(117-49)40(82)18-32/h7-8,11-27,51-52,56-70,80-81,86,94-99,101-107H,3-6,9-10,28-29H2,1-2H3,(H,87,100)(H,88,110)(H,89,111)(H,90,112)(H,91,113)(H,92,108)(H,93,109)(H,114,115)/b8-7+
InChI Key FZLZXWVVGYPKAS-BQYQJAHWSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C81H82Cl4N8O29
Molecular Weight 1773.40 g/mol
Exact Mass 1772.391229 g/mol
Topological Polar Surface Area (TPSA) 581.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 4.03
H-Bond Acceptor 29
H-Bond Donor 22
Rotatable Bonds 16

Synonyms

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105997-86-2
Ristomycin A aglycone, 5,22,31,55-tetrachloro-7-demethyl-64-O-demethyl-56-O-(2-deoxy-2-((1-oxo-4-decenyl)amino)-beta-D-glucopyranosyl)-42-O-alpha-D-mannopyranosyl-N15-methyl-
RefChem:151226
5,15,32,65-tetrachloro-64-(3-(((E)-dec-4-enoyl)amino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo(38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51)hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid

2D Structure

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2D Structure of Kibdelin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7789 77.89%
Caco-2 - 0.8578 85.78%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Nucleus 0.4070 40.70%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8050 80.50%
OATP1B3 inhibitior + 0.9186 91.86%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9672 96.72%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8114 81.14%
CYP3A4 substrate + 0.7574 75.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8419 84.19%
CYP3A4 inhibition - 0.5806 58.06%
CYP2C9 inhibition - 0.8290 82.90%
CYP2C19 inhibition - 0.7459 74.59%
CYP2D6 inhibition - 0.8437 84.37%
CYP1A2 inhibition - 0.8158 81.58%
CYP2C8 inhibition + 0.8799 87.99%
CYP inhibitory promiscuity - 0.7392 73.92%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7400 74.00%
Carcinogenicity (trinary) Non-required 0.5468 54.68%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.8956 89.56%
Skin irritation - 0.7574 75.74%
Skin corrosion - 0.9316 93.16%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7631 76.31%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5229 52.29%
skin sensitisation - 0.8516 85.16%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.5620 56.20%
Acute Oral Toxicity (c) III 0.6489 64.89%
Estrogen receptor binding + 0.5733 57.33%
Androgen receptor binding + 0.7504 75.04%
Thyroid receptor binding + 0.8082 80.82%
Glucocorticoid receptor binding + 0.8023 80.23%
Aromatase binding + 0.7280 72.80%
PPAR gamma + 0.7959 79.59%
Honey bee toxicity - 0.6434 64.34%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6148 61.48%
Fish aquatic toxicity + 0.9689 96.89%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.86% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.78% 98.95%
CHEMBL220 P22303 Acetylcholinesterase 99.35% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 99.34% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.06% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.49% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.46% 89.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 93.77% 85.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.60% 92.08%
CHEMBL3401 O75469 Pregnane X receptor 93.48% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.67% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.16% 96.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.79% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.00% 95.56%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 90.44% 97.31%
CHEMBL5255 O00206 Toll-like receptor 4 89.13% 92.50%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.32% 89.62%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 88.15% 92.29%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.83% 86.33%
CHEMBL4208 P20618 Proteasome component C5 86.30% 90.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.95% 96.90%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.09% 93.56%
CHEMBL2535 P11166 Glucose transporter 84.01% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.47% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.94% 89.50%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.80% 99.15%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.70% 96.37%
CHEMBL259 P32245 Melanocortin receptor 4 80.50% 95.38%

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 16132401
LOTUS LTS0223271
wikiData Q105005024