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2-[[20,26-Bis(3,5-dichloro-4-hydroxyphenyl)-17-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetyl]amino]-15,37-dihydroxy-28-methyl-14,18,21,24,27-pentaoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,31,34-nonaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetic 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 beebf3df-e50b-4ff8-8854-3d3815dbce0a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[[20,26-bis(3,5-dichloro-4-hydroxyphenyl)-17-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetyl]amino]-15,37-dihydroxy-28-methyl-14,18,21,24,27-pentaoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,31,34-nonaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid
SMILES (Canonical) CN1C(CC2=CC=C(C=C2)OC3=CC4=CC(=C3O)C5=CC6=C(C=C5)C(CC(C(=O)NC(C(=O)NC4C(=O)NC(C1=O)C7=CC(=C(C(=C7)Cl)O)Cl)C8=CC(=C(C(=C8)Cl)O)Cl)NC(=O)C(=O)C9=CC(=C(C(=C9)Cl)O)Cl)(C(=O)N6)O)C(=O)NC(C1=CC=C(C=C1)O)C(=O)O
SMILES (Isomeric) CN1C(CC2=CC=C(C=C2)OC3=CC4=CC(=C3O)C5=CC6=C(C=C5)C(CC(C(=O)NC(C(=O)NC4C(=O)NC(C1=O)C7=CC(=C(C(=C7)Cl)O)Cl)C8=CC(=C(C(=C8)Cl)O)Cl)NC(=O)C(=O)C9=CC(=C(C(=C9)Cl)O)Cl)(C(=O)N6)O)C(=O)NC(C1=CC=C(C=C1)O)C(=O)O
InChI InChI=1S/C61H45Cl6N7O17/c1-74-42(54(82)73-47(59(87)88)24-4-7-30(75)8-5-24)12-23-2-9-31(10-3-23)91-43-21-26-13-32(49(43)77)25-6-11-33-40(20-25)69-60(89)61(33,90)22-41(68-57(85)48(76)29-18-38(66)52(80)39(67)19-29)53(81)70-45(27-14-34(62)50(78)35(63)15-27)55(83)71-44(26)56(84)72-46(58(74)86)28-16-36(64)51(79)37(65)17-28/h2-11,13-21,41-42,44-47,75,77-80,90H,12,22H2,1H3,(H,68,85)(H,69,89)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)
InChI Key NGSUYOQYYVLKJJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C61H45Cl6N7O17
Molecular Weight 1360.80 g/mol
Exact Mass 1359.097359 g/mol
Topological Polar Surface Area (TPSA) 380.00 Ų
XlogP 7.90
Atomic LogP (AlogP) 7.70
H-Bond Acceptor 16
H-Bond Donor 13
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[20,26-Bis(3,5-dichloro-4-hydroxyphenyl)-17-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetyl]amino]-15,37-dihydroxy-28-methyl-14,18,21,24,27-pentaoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,31,34-nonaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8398 83.98%
Caco-2 - 0.8593 85.93%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Lysosomes 0.4619 46.19%
OATP2B1 inhibitior - 0.7184 71.84%
OATP1B1 inhibitior + 0.8007 80.07%
OATP1B3 inhibitior + 0.9358 93.58%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9112 91.12%
BSEP inhibitior + 0.9681 96.81%
P-glycoprotein inhibitior + 0.7452 74.52%
P-glycoprotein substrate + 0.8220 82.20%
CYP3A4 substrate + 0.7497 74.97%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.8452 84.52%
CYP3A4 inhibition - 0.8759 87.59%
CYP2C9 inhibition - 0.7377 73.77%
CYP2C19 inhibition - 0.7330 73.30%
CYP2D6 inhibition - 0.8231 82.31%
CYP1A2 inhibition - 0.8339 83.39%
CYP2C8 inhibition + 0.8446 84.46%
CYP inhibitory promiscuity - 0.6869 68.69%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.6700 67.00%
Carcinogenicity (trinary) Non-required 0.4322 43.22%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.8983 89.83%
Skin irritation - 0.7748 77.48%
Skin corrosion - 0.9318 93.18%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6889 68.89%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.5080 50.80%
skin sensitisation - 0.8564 85.64%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.5781 57.81%
Acute Oral Toxicity (c) III 0.6222 62.22%
Estrogen receptor binding + 0.7395 73.95%
Androgen receptor binding + 0.7870 78.70%
Thyroid receptor binding + 0.6810 68.10%
Glucocorticoid receptor binding + 0.6645 66.45%
Aromatase binding + 0.6574 65.74%
PPAR gamma + 0.7509 75.09%
Honey bee toxicity - 0.6315 63.15%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5245 52.45%
Fish aquatic toxicity + 0.9630 96.30%

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
CHEMBL2581 P07339 Cathepsin D 99.15% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.71% 91.11%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 98.06% 85.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.70% 96.09%
CHEMBL236 P41143 Delta opioid receptor 96.55% 99.35%
CHEMBL4208 P20618 Proteasome component C5 96.35% 90.00%
CHEMBL204 P00734 Thrombin 95.43% 96.01%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.92% 90.71%
CHEMBL220 P22303 Acetylcholinesterase 91.42% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.81% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.49% 99.15%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 89.70% 92.29%
CHEMBL340 P08684 Cytochrome P450 3A4 89.55% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.01% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.38% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.14% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.45% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.37% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.34% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.85% 89.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.35% 89.50%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 86.20% 96.39%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.19% 95.71%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 85.91% 88.42%
CHEMBL217 P14416 Dopamine D2 receptor 85.87% 95.62%
CHEMBL259 P32245 Melanocortin receptor 4 84.78% 95.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.59% 94.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.57% 95.78%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.94% 85.00%
CHEMBL2820 P03951 Coagulation factor XI 81.86% 95.29%
CHEMBL3384 Q16512 Protein kinase N1 81.38% 80.71%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.33% 93.40%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.28% 93.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.25% 93.04%

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 22833887
LOTUS LTS0208653
wikiData Q105179145