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CID 101129426

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 f8361375-bd12-45f7-acbe-08d9bdc7f7f8
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2R)-2-[[[(17R,20R,23R,26R,29S)-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-17-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetyl]amino]-18,21,24,37-tetrahydroxy-28-methyl-27-oxo-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),9,11,14,18,21,24,31,34-tridecaen-29-yl]-hydroxymethylidene]amino]-2-(4-hydroxyphenyl)acetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C61H45Cl6N7O15/c1-74-44(56(82)73-49(61(87)88)25-4-7-32(75)8-5-25)12-24-2-9-33(10-3-24)89-45-22-27-13-35(51(45)77)26-6-11-34-31(23-68-42(34)20-26)21-43(69-59(85)50(76)30-18-40(66)54(80)41(67)19-30)55(81)70-47(28-14-36(62)52(78)37(63)15-28)57(83)71-46(27)58(84)72-48(60(74)86)29-16-38(64)53(79)39(65)17-29/h2-11,13-20,22-23,43-44,46-49,68,75,77-80H,12,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t43-,44+,46-,47-,48-,49-/m1/s1
InChI Key JJGZGELTZPACID-OTLJHNKQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C61H45Cl6N7O15
Molecular Weight 1328.80 g/mol
Exact Mass 1327.107530 g/mol
Topological Polar Surface Area (TPSA) 360.00 Ų
XlogP 11.30
Atomic LogP (AlogP) 12.56
H-Bond Acceptor 14
H-Bond Donor 12
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 101129426

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8883 88.83%
Caco-2 - 0.8572 85.72%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Nucleus 0.5606 56.06%
OATP2B1 inhibitior - 0.8557 85.57%
OATP1B1 inhibitior + 0.8087 80.87%
OATP1B3 inhibitior + 0.9340 93.40%
MATE1 inhibitior - 0.8809 88.09%
OCT2 inhibitior - 0.9294 92.94%
BSEP inhibitior + 0.9603 96.03%
P-glycoprotein inhibitior + 0.7448 74.48%
P-glycoprotein substrate + 0.7896 78.96%
CYP3A4 substrate + 0.7465 74.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8467 84.67%
CYP3A4 inhibition - 0.8109 81.09%
CYP2C9 inhibition - 0.7505 75.05%
CYP2C19 inhibition - 0.7342 73.42%
CYP2D6 inhibition - 0.8324 83.24%
CYP1A2 inhibition - 0.7096 70.96%
CYP2C8 inhibition + 0.8292 82.92%
CYP inhibitory promiscuity - 0.7666 76.66%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6521 65.21%
Carcinogenicity (trinary) Non-required 0.5051 50.51%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.8992 89.92%
Skin irritation - 0.7692 76.92%
Skin corrosion - 0.9336 93.36%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3652 36.52%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.5928 59.28%
skin sensitisation - 0.8608 86.08%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6903 69.03%
Acute Oral Toxicity (c) III 0.6161 61.61%
Estrogen receptor binding + 0.7277 72.77%
Androgen receptor binding + 0.7670 76.70%
Thyroid receptor binding + 0.6899 68.99%
Glucocorticoid receptor binding + 0.6705 67.05%
Aromatase binding + 0.6537 65.37%
PPAR gamma + 0.7620 76.20%
Honey bee toxicity - 0.5972 59.72%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5197 51.97%
Fish aquatic toxicity + 0.9657 96.57%

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 98.87% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.67% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.59% 96.09%
CHEMBL261 P00915 Carbonic anhydrase I 95.14% 96.76%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 95.04% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.60% 94.45%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 92.47% 85.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.34% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.20% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.82% 95.89%
CHEMBL4208 P20618 Proteasome component C5 90.76% 90.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 89.86% 100.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 88.92% 92.29%
CHEMBL1951 P21397 Monoamine oxidase A 88.49% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.45% 94.00%
CHEMBL217 P14416 Dopamine D2 receptor 87.70% 95.62%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 87.70% 96.39%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 87.69% 95.78%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.54% 99.15%
CHEMBL4073 P09237 Matrix metalloproteinase 7 85.49% 97.56%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.32% 85.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.89% 95.56%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 84.62% 97.31%
CHEMBL3384 Q16512 Protein kinase N1 84.02% 80.71%
CHEMBL4422 O14842 Free fatty acid receptor 1 83.31% 93.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.60% 96.90%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 82.50% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.14% 97.09%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.12% 95.56%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 81.84% 89.23%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 81.12% 88.42%

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 101129426
LOTUS LTS0112278
wikiData Q105129653