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CID 16198982

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 b4398363-9344-4503-a1e9-ce46cdcbcb0c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 22-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-34-chloro-25-(3,5-dihydroxyphenyl)-38,51-dihydroxy-23,26,29,44,46-pentaoxo-7,36-dioxa-18,24,27,30,43,45-hexazanonacyclo[29.13.2.23,6.232,35.18,12.113,17.137,41.010,28.016,20]tripentaconta-3(53),4,6(52),8,10,12(51),13(50),14,16,19,32,34,37,39,41(47),48-hexadecaene-42-carboxylic acid
SMILES (Canonical) C1C2C(=O)NC(C3=CC(=C(C=C3)O)OC4=C(C=C(C=C4)C(C(=O)N2)NC(=O)C5C6=CC(=C(C(=C6)OC7=CC=C1C=C7)O)C8=CC9=C(C=C8)C(=CN9)CC(C(=O)NC(C(=O)N5)C1=CC(=CC(=C1)O)O)NC(=O)C(CC1=CC=C(C=C1)O)N)Cl)C(=O)O
SMILES (Isomeric) C1C2C(=O)NC(C3=CC(=C(C=C3)O)OC4=C(C=C(C=C4)C(C(=O)N2)NC(=O)C5C6=CC(=C(C(=C6)OC7=CC=C1C=C7)O)C8=CC9=C(C=C8)C(=CN9)CC(C(=O)NC(C(=O)N5)C1=CC(=CC(=C1)O)O)NC(=O)C(CC1=CC=C(C=C1)O)N)Cl)C(=O)O
InChI InChI=1S/C61H51ClN8O15/c62-41-20-30-7-14-47(41)85-48-23-31(6-13-46(48)74)53(61(82)83)70-56(77)44-16-28-3-10-38(11-4-28)84-49-24-33-19-40(54(49)75)29-5-12-39-34(26-64-43(39)21-29)22-45(65-55(76)42(63)15-27-1-8-35(71)9-2-27)57(78)67-51(32-17-36(72)25-37(73)18-32)59(80)69-52(33)60(81)68-50(30)58(79)66-44/h1-14,17-21,23-26,42,44-45,50-53,64,71-75H,15-16,22,63H2,(H,65,76)(H,66,79)(H,67,78)(H,68,81)(H,69,80)(H,70,77)(H,82,83)
InChI Key UFHMIPMOTWJTKL-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C61H51ClN8O15
Molecular Weight 1171.60 g/mol
Exact Mass 1170.3162406 g/mol
Topological Polar Surface Area (TPSA) 373.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 5.38
H-Bond Acceptor 15
H-Bond Donor 14
Rotatable Bonds 6

Synonyms

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22-[[2-Amino-3-(4-hydroxyphenyl)propanoyl]amino]-34-chloro-25-(3,5-dihydroxyphenyl)-38,51-dihydroxy-23,26,29,44,46-pentaoxo-7,36-dioxa-18,24,27,30,43,45-hexazanonacyclo[29.13.2.23,6.232,35.18,12.113,17.137,41.010,28.016,20]tripentaconta-3(53),4,6(52),8,10,12(51),13(50),14,16,19,32,34,37,39,41(47),48-hexadecaene-42-carboxylic acid

2D Structure

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2D Structure of CID 16198982

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8620 86.20%
Caco-2 - 0.8665 86.65%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Nucleus 0.5377 53.77%
OATP2B1 inhibitior - 0.5816 58.16%
OATP1B1 inhibitior + 0.8405 84.05%
OATP1B3 inhibitior + 0.9347 93.47%
MATE1 inhibitior - 0.8009 80.09%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9792 97.92%
P-glycoprotein inhibitior + 0.7452 74.52%
P-glycoprotein substrate + 0.8237 82.37%
CYP3A4 substrate + 0.7409 74.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8096 80.96%
CYP3A4 inhibition - 0.7224 72.24%
CYP2C9 inhibition - 0.8355 83.55%
CYP2C19 inhibition - 0.7683 76.83%
CYP2D6 inhibition - 0.7252 72.52%
CYP1A2 inhibition - 0.7484 74.84%
CYP2C8 inhibition + 0.8572 85.72%
CYP inhibitory promiscuity - 0.6313 63.13%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7200 72.00%
Carcinogenicity (trinary) Non-required 0.4623 46.23%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9005 90.05%
Skin irritation - 0.7876 78.76%
Skin corrosion - 0.9406 94.06%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6620 66.20%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.5476 54.76%
skin sensitisation - 0.8583 85.83%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6722 67.22%
Acute Oral Toxicity (c) III 0.5941 59.41%
Estrogen receptor binding + 0.7786 77.86%
Androgen receptor binding + 0.7713 77.13%
Thyroid receptor binding + 0.6477 64.77%
Glucocorticoid receptor binding + 0.6216 62.16%
Aromatase binding + 0.6460 64.60%
PPAR gamma + 0.7372 73.72%
Honey bee toxicity - 0.6175 61.75%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5644 56.44%
Fish aquatic toxicity + 0.8626 86.26%

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
CHEMBL236 P41143 Delta opioid receptor 99.88% 99.35%
CHEMBL2581 P07339 Cathepsin D 99.78% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.62% 91.11%
CHEMBL233 P35372 Mu opioid receptor 99.57% 97.93%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 99.11% 92.29%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.04% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 98.71% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.84% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 96.83% 99.15%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 95.71% 91.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.15% 97.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 93.66% 95.58%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.64% 95.89%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 93.45% 85.00%
CHEMBL1944 P08473 Neprilysin 92.93% 92.63%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.80% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.34% 94.00%
CHEMBL242 Q92731 Estrogen receptor beta 91.83% 98.35%
CHEMBL3837 P07711 Cathepsin L 91.56% 96.61%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 91.53% 95.78%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 91.16% 85.11%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 90.78% 96.11%
CHEMBL217 P14416 Dopamine D2 receptor 90.75% 95.62%
CHEMBL261 P00915 Carbonic anhydrase I 89.40% 96.76%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 89.31% 94.01%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 88.00% 96.00%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 87.84% 82.86%
CHEMBL340 P08684 Cytochrome P450 3A4 87.50% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.29% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.14% 90.71%
CHEMBL2327 P21452 Neurokinin 2 receptor 86.99% 98.89%
CHEMBL3038469 P24941 CDK2/Cyclin A 86.94% 91.38%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.76% 96.95%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 86.45% 95.34%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 86.26% 96.28%
CHEMBL2000 P03952 Plasma kallikrein 86.23% 93.92%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 86.14% 96.25%
CHEMBL1801 P00747 Plasminogen 85.81% 92.44%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 85.54% 97.23%
CHEMBL3384 Q16512 Protein kinase N1 85.03% 80.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.98% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.96% 92.62%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.66% 96.39%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.27% 95.71%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.17% 100.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 83.13% 97.31%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.79% 89.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.75% 95.56%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 82.59% 92.50%
CHEMBL204 P00734 Thrombin 81.18% 96.01%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.64% 83.10%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.62% 96.90%

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 16198982
LOTUS LTS0096142
wikiData Q105271859