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N-[7,21-dihydroxy-6-(methoxymethyl)-20-methyl-2,5,8,15,19,22-hexaoxo-17-propan-2-yl-18-oxa-1,4,7,13,14,21,27-heptazatricyclo[21.4.0.09,14]heptacosa-12,26-dien-16-yl]-2-hydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propanamide

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 cb030f8b-4712-46e5-b7e8-f5d66aaf4713
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[7,21-dihydroxy-6-(methoxymethyl)-20-methyl-2,5,8,15,19,22-hexaoxo-17-propan-2-yl-18-oxa-1,4,7,13,14,21,27-heptazatricyclo[21.4.0.09,14]heptacosa-12,26-dien-16-yl]-2-hydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H60N8O14/c1-20(2)17-24-13-14-38(55,60-23(24)6)37(7,54)36(53)42-29-30(21(3)4)59-35(52)22(5)45(56)32(49)25-11-9-15-40-43(25)28(47)18-39-31(48)27(19-58-8)46(57)33(50)26-12-10-16-41-44(26)34(29)51/h15-16,20-27,29-30,54-57H,9-14,17-19H2,1-8H3,(H,39,48)(H,42,53)
InChI Key BGCZAXFJHFGKJR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H60N8O14
Molecular Weight 852.90 g/mol
Exact Mass 852.42289862 g/mol
Topological Polar Surface Area (TPSA) 290.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -0.74
H-Bond Acceptor 16
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[7,21-dihydroxy-6-(methoxymethyl)-20-methyl-2,5,8,15,19,22-hexaoxo-17-propan-2-yl-18-oxa-1,4,7,13,14,21,27-heptazatricyclo[21.4.0.09,14]heptacosa-12,26-dien-16-yl]-2-hydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7763 77.63%
Caco-2 - 0.8564 85.64%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.4603 46.03%
OATP2B1 inhibitior - 0.8601 86.01%
OATP1B1 inhibitior + 0.8504 85.04%
OATP1B3 inhibitior + 0.9266 92.66%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8502 85.02%
P-glycoprotein inhibitior + 0.7533 75.33%
P-glycoprotein substrate + 0.8994 89.94%
CYP3A4 substrate + 0.7276 72.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8675 86.75%
CYP3A4 inhibition - 0.8285 82.85%
CYP2C9 inhibition - 0.7556 75.56%
CYP2C19 inhibition - 0.7761 77.61%
CYP2D6 inhibition - 0.8741 87.41%
CYP1A2 inhibition - 0.8395 83.95%
CYP2C8 inhibition + 0.7800 78.00%
CYP inhibitory promiscuity - 0.9851 98.51%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.5039 50.39%
Eye corrosion - 0.9792 97.92%
Eye irritation - 0.9079 90.79%
Skin irritation - 0.7552 75.52%
Skin corrosion - 0.9194 91.94%
Ames mutagenesis - 0.5970 59.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4613 46.13%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5649 56.49%
skin sensitisation - 0.8169 81.69%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.5985 59.85%
Acute Oral Toxicity (c) III 0.5902 59.02%
Estrogen receptor binding + 0.7979 79.79%
Androgen receptor binding + 0.7687 76.87%
Thyroid receptor binding + 0.6226 62.26%
Glucocorticoid receptor binding + 0.7364 73.64%
Aromatase binding + 0.6017 60.17%
PPAR gamma + 0.7874 78.74%
Honey bee toxicity - 0.7035 70.35%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.6918 69.18%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.99% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.97% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.30% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.89% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.81% 91.11%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 95.35% 92.88%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 94.02% 91.03%
CHEMBL2581 P07339 Cathepsin D 92.61% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.36% 97.09%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 89.94% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.99% 96.90%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.64% 97.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.14% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.85% 91.07%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.50% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.49% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.33% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.22% 97.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.55% 90.08%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.86% 90.93%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 84.39% 93.65%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.23% 99.23%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.87% 96.61%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.10% 95.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.05% 94.33%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.52% 92.78%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.45% 94.00%

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 73792242
LOTUS LTS0199720
wikiData Q103816725