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Anabaenopeptilide 90B

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 86a78d56-df8a-4776-a01a-4c1ee3ece702
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[8-butan-2-yl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-(1-hydroxyethyl)-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-formamidopentanediamide
SMILES (Canonical) CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)N1)CC3=CC(=C(C=C3)O)Cl)C)C(C)O)O)CCC4=CC=C(C=C4)O)NC(=O)C(CCC(=O)N)NC=O)C
SMILES (Isomeric) CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)N1)CC3=CC(=C(C=C3)O)Cl)C)C(C)O)O)CCC4=CC=C(C=C4)O)NC(=O)C(CCC(=O)N)NC=O)C
InChI InChI=1S/C45H61ClN8O14/c1-6-22(2)36-45(67)68-24(4)37(52-39(61)29(48-21-55)14-17-34(47)59)42(64)49-30(13-9-25-7-11-27(57)12-8-25)40(62)50-31-15-18-35(60)54(43(31)65)38(23(3)56)44(66)53(5)32(41(63)51-36)20-26-10-16-33(58)28(46)19-26/h7-8,10-12,16,19,21-24,29-32,35-38,56-58,60H,6,9,13-15,17-18,20H2,1-5H3,(H2,47,59)(H,48,55)(H,49,64)(H,50,62)(H,51,63)(H,52,61)
InChI Key HVJQTJPQRUVUKC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H61ClN8O14
Molecular Weight 973.50 g/mol
Exact Mass 972.3995763 g/mol
Topological Polar Surface Area (TPSA) 336.00 Ų
XlogP 1.70
Atomic LogP (AlogP) -1.25
H-Bond Acceptor 14
H-Bond Donor 10
Rotatable Bonds 15

Synonyms

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CHEBI:80027
DTXSID201335296
Q27149171
N-[8-butan-2-yl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-(1-hydroxyethyl)-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-formamidopentanediamide

2D Structure

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2D Structure of Anabaenopeptilide 90B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6680 66.80%
Caco-2 - 0.8709 87.09%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Lysosomes 0.4682 46.82%
OATP2B1 inhibitior - 0.7182 71.82%
OATP1B1 inhibitior + 0.8002 80.02%
OATP1B3 inhibitior + 0.9300 93.00%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8390 83.90%
BSEP inhibitior + 0.8652 86.52%
P-glycoprotein inhibitior + 0.7438 74.38%
P-glycoprotein substrate + 0.8697 86.97%
CYP3A4 substrate + 0.7422 74.22%
CYP2C9 substrate - 0.8018 80.18%
CYP2D6 substrate - 0.8378 83.78%
CYP3A4 inhibition - 0.7719 77.19%
CYP2C9 inhibition - 0.8714 87.14%
CYP2C19 inhibition - 0.8270 82.70%
CYP2D6 inhibition - 0.8531 85.31%
CYP1A2 inhibition - 0.8626 86.26%
CYP2C8 inhibition + 0.8021 80.21%
CYP inhibitory promiscuity - 0.9394 93.94%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.4969 49.69%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9047 90.47%
Skin irritation - 0.7852 78.52%
Skin corrosion - 0.9300 93.00%
Ames mutagenesis - 0.5254 52.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6422 64.22%
Micronuclear + 0.9400 94.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8715 87.15%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8411 84.11%
Acute Oral Toxicity (c) III 0.6260 62.60%
Estrogen receptor binding + 0.8226 82.26%
Androgen receptor binding + 0.7274 72.74%
Thyroid receptor binding + 0.5927 59.27%
Glucocorticoid receptor binding + 0.5651 56.51%
Aromatase binding + 0.6027 60.27%
PPAR gamma + 0.7885 78.85%
Honey bee toxicity - 0.6841 68.41%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8953 89.53%

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 99.69% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.56% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.04% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.12% 91.11%
CHEMBL3837 P07711 Cathepsin L 97.02% 96.61%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 95.86% 95.34%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.21% 95.89%
CHEMBL4040 P28482 MAP kinase ERK2 95.17% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.37% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 94.30% 95.93%
CHEMBL4072 P07858 Cathepsin B 94.23% 93.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.38% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.15% 90.71%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 92.06% 85.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.87% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.60% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.74% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.98% 89.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.13% 98.05%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 89.01% 96.11%
CHEMBL1949 P62937 Cyclophilin A 88.50% 98.57%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.87% 89.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.69% 95.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.64% 91.19%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 87.61% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.31% 93.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.85% 99.15%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 86.81% 92.29%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.92% 90.08%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.13% 97.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.78% 96.90%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.83% 97.25%
CHEMBL2083 P15090 Fatty acid binding protein adipocyte 83.60% 95.71%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 83.30% 96.69%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.00% 93.03%
CHEMBL3401 O75469 Pregnane X receptor 82.91% 94.73%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 82.84% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.77% 93.00%
CHEMBL2514 O95665 Neurotensin receptor 2 82.25% 100.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.42% 85.11%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.42% 92.32%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.17% 95.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.59% 97.64%

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 23724541
LOTUS LTS0145294
wikiData Q27149171