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2-(4-Amino-4,6-dimethyl-5-oxooxan-2-yl)oxy-19-[(2-amino-4-methylpentanoyl)amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

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 72c26b02-2e5d-4ff1-be6f-f753bad8104f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-(4-amino-4,6-dimethyl-5-oxooxan-2-yl)oxy-19-[(2-amino-4-methylpentanoyl)amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C65H71Cl2N9O24/c1-22(2)11-33(68)57(87)75-48-50(82)25-6-9-37(31(66)13-25)96-39-15-27-16-40(55(39)100-64-53(85)52(84)51(83)41(21-77)98-64)97-38-10-7-26(14-32(38)67)54(99-43-20-65(4,70)56(86)23(3)95-43)49-62(92)74-47(63(93)94)30-17-28(78)18-36(80)44(30)29-12-24(5-8-35(29)79)45(59(89)76-49)73-60(90)46(27)72-58(88)34(19-42(69)81)71-61(48)91/h5-10,12-18,22-23,33-34,41,43,45-54,64,77-80,82-85H,11,19-21,68,70H2,1-4H3,(H2,69,81)(H,71,91)(H,72,88)(H,73,90)(H,74,92)(H,75,87)(H,76,89)(H,93,94)
InChI Key KEOVUUXSWGRLCU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C65H71Cl2N9O24
Molecular Weight 1433.20 g/mol
Exact Mass 1431.3988996 g/mol
Topological Polar Surface Area (TPSA) 541.00 Ų
XlogP -2.70
Atomic LogP (AlogP) 0.05
H-Bond Acceptor 25
H-Bond Donor 18
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(4-Amino-4,6-dimethyl-5-oxooxan-2-yl)oxy-19-[(2-amino-4-methylpentanoyl)amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6445 64.45%
Caco-2 - 0.8594 85.94%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Lysosomes 0.5231 52.31%
OATP2B1 inhibitior - 0.8620 86.20%
OATP1B1 inhibitior + 0.8614 86.14%
OATP1B3 inhibitior + 0.9429 94.29%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9162 91.62%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.8374 83.74%
CYP3A4 substrate + 0.7582 75.82%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8466 84.66%
CYP3A4 inhibition - 0.8561 85.61%
CYP2C9 inhibition - 0.8855 88.55%
CYP2C19 inhibition - 0.8587 85.87%
CYP2D6 inhibition - 0.9181 91.81%
CYP1A2 inhibition - 0.8807 88.07%
CYP2C8 inhibition + 0.8586 85.86%
CYP inhibitory promiscuity - 0.6342 63.42%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.4632 46.32%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.8963 89.63%
Skin irritation - 0.7853 78.53%
Skin corrosion - 0.9303 93.03%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7323 73.23%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.6802 68.02%
skin sensitisation - 0.8530 85.30%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.4882 48.82%
Acute Oral Toxicity (c) III 0.6227 62.27%
Estrogen receptor binding + 0.6709 67.09%
Androgen receptor binding + 0.7632 76.32%
Thyroid receptor binding + 0.7364 73.64%
Glucocorticoid receptor binding + 0.7893 78.93%
Aromatase binding + 0.7070 70.70%
PPAR gamma + 0.8038 80.38%
Honey bee toxicity - 0.6325 63.25%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5705 57.05%
Fish aquatic toxicity + 0.8551 85.51%

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 99.89% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.57% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.92% 96.09%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 98.15% 92.29%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 97.58% 99.15%
CHEMBL236 P41143 Delta opioid receptor 97.19% 99.35%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.92% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.77% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 96.07% 96.21%
CHEMBL4208 P20618 Proteasome component C5 94.98% 90.00%
CHEMBL1951 P21397 Monoamine oxidase A 94.65% 91.49%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 93.82% 97.31%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 93.79% 92.32%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.26% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.08% 95.56%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 90.97% 85.00%
CHEMBL3401 O75469 Pregnane X receptor 90.94% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.68% 93.56%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 90.64% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.59% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.05% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.03% 96.47%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.62% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.47% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.15% 96.38%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 86.91% 97.03%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.48% 95.78%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.06% 89.50%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 85.18% 89.67%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.45% 96.61%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.90% 85.14%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.99% 96.37%
CHEMBL340 P08684 Cytochrome P450 3A4 82.97% 91.19%
CHEMBL2514 O95665 Neurotensin receptor 2 81.98% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.91% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.85% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.71% 97.14%
CHEMBL3194 P02766 Transthyretin 81.61% 90.71%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 81.30% 96.11%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.12% 96.90%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.94% 93.10%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.41% 97.53%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.34% 95.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162848242
LOTUS LTS0027870
wikiData Q104170222