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(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]-37-hydroxy-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 e57891ec-6704-457e-b5da-2719356daf43
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]-37-hydroxy-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)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)C(=O)NC(C1=CC=C(C=C1)O)C(=O)O
InChI InChI=1S/C61H45Cl6N7O16/c1-74-43(56(83)73-48(61(88)89)24-4-7-30(75)8-5-24)12-23-2-9-31(10-3-23)90-44-21-26-13-33(50(44)77)25-6-11-32-34(54(81)68-41(32)20-25)22-42(69-59(86)49(76)29-18-39(66)53(80)40(67)19-29)55(82)70-46(27-14-35(62)51(78)36(63)15-27)57(84)71-45(26)58(85)72-47(60(74)87)28-16-37(64)52(79)38(65)17-28/h2-11,13-21,34,42-43,45-48,75,77-80H,12,22H2,1H3,(H,68,81)(H,69,86)(H,70,82)(H,71,84)(H,72,85)(H,73,83)(H,88,89)
InChI Key ZFUGTFLRENMBAG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C61H45Cl6N7O16
Molecular Weight 1344.80 g/mol
Exact Mass 1343.102444 g/mol
Topological Polar Surface Area (TPSA) 360.00 Ų
XlogP 8.60
Atomic LogP (AlogP) 8.60
H-Bond Acceptor 15
H-Bond Donor 12
Rotatable Bonds 9

Synonyms

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(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]-37-hydroxy-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

2D Structure

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2D Structure of (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]-37-hydroxy-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 + 0.9036 90.36%
Caco-2 - 0.8601 86.01%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Nucleus 0.4550 45.50%
OATP2B1 inhibitior - 0.5778 57.78%
OATP1B1 inhibitior + 0.8061 80.61%
OATP1B3 inhibitior + 0.9339 93.39%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9112 91.12%
BSEP inhibitior + 0.9624 96.24%
P-glycoprotein inhibitior + 0.7450 74.50%
P-glycoprotein substrate + 0.8241 82.41%
CYP3A4 substrate + 0.7530 75.30%
CYP2C9 substrate - 0.6100 61.00%
CYP2D6 substrate - 0.8455 84.55%
CYP3A4 inhibition - 0.7961 79.61%
CYP2C9 inhibition - 0.7785 77.85%
CYP2C19 inhibition - 0.7770 77.70%
CYP2D6 inhibition - 0.8341 83.41%
CYP1A2 inhibition - 0.8249 82.49%
CYP2C8 inhibition + 0.8553 85.53%
CYP inhibitory promiscuity - 0.7936 79.36%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6621 66.21%
Carcinogenicity (trinary) Non-required 0.4648 46.48%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.8987 89.87%
Skin irritation - 0.7744 77.44%
Skin corrosion - 0.9363 93.63%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6827 68.27%
Micronuclear + 0.9100 91.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8741 87.41%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.6488 64.88%
Estrogen receptor binding + 0.7589 75.89%
Androgen receptor binding + 0.7964 79.64%
Thyroid receptor binding + 0.6538 65.38%
Glucocorticoid receptor binding + 0.6384 63.84%
Aromatase binding + 0.6467 64.67%
PPAR gamma + 0.7619 76.19%
Honey bee toxicity - 0.6189 61.89%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5245 52.45%
Fish aquatic toxicity + 0.9830 98.30%

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 99.32% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.89% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.26% 96.09%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 98.08% 85.11%
CHEMBL236 P41143 Delta opioid receptor 95.87% 99.35%
CHEMBL4422 O14842 Free fatty acid receptor 1 94.97% 93.33%
CHEMBL238 Q01959 Dopamine transporter 94.34% 95.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.94% 97.09%
CHEMBL4208 P20618 Proteasome component C5 93.01% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.58% 99.15%
CHEMBL340 P08684 Cytochrome P450 3A4 92.52% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.44% 90.71%
CHEMBL204 P00734 Thrombin 92.13% 96.01%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 91.41% 92.29%
CHEMBL2083 P15090 Fatty acid binding protein adipocyte 91.41% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.98% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.54% 86.33%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 89.90% 85.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 89.87% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.79% 95.89%
CHEMBL242 Q92731 Estrogen receptor beta 88.73% 98.35%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.08% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.89% 94.45%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 87.40% 89.44%
CHEMBL2820 P03951 Coagulation factor XI 86.27% 95.29%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.17% 89.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.96% 95.71%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.88% 96.39%
CHEMBL259 P32245 Melanocortin receptor 4 85.09% 95.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.08% 93.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.78% 85.14%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 83.09% 88.84%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 82.89% 88.42%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.11% 94.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.72% 89.67%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.32% 95.78%
CHEMBL4235 P28845 11-beta-hydroxysteroid dehydrogenase 1 81.05% 97.98%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 80.93% 97.50%
CHEMBL3384 Q16512 Protein kinase N1 80.15% 80.71%

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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Cross-Links

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PubChem 22833886
LOTUS LTS0091175
wikiData Q105374712