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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]heptacosan-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 c816efac-d9ee-4cbc-b00b-d8360ab7ed0b
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]heptacosan-16-yl]-2-hydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propanamide
SMILES (Canonical) CC1C(CCC(O1)(C(C)(C(=O)NC2C(OC(=O)C(N(C(=O)C3CCCNN3C(=O)CNC(=O)C(N(C(=O)C4CCCNN4C2=O)O)COC)O)C)C(C)C)O)O)CC(C)C
SMILES (Isomeric) CC1C(CCC(O1)(C(C)(C(=O)NC2C(OC(=O)C(N(C(=O)C3CCCNN3C(=O)CNC(=O)C(N(C(=O)C4CCCNN4C2=O)O)COC)O)C)C(C)C)O)O)CC(C)C
InChI InChI=1S/C38H64N8O14/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/h20-27,29-30,40-41,54-57H,9-19H2,1-8H3,(H,39,48)(H,42,53)
InChI Key JSVPJXYQXDNLRD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H64N8O14
Molecular Weight 857.00 g/mol
Exact Mass 856.45419875 g/mol
Topological Polar Surface Area (TPSA) 289.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -1.70
H-Bond Acceptor 16
H-Bond Donor 8
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]heptacosan-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 - 0.7524 75.24%
Caco-2 - 0.8561 85.61%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Lysosomes 0.4508 45.08%
OATP2B1 inhibitior - 0.8599 85.99%
OATP1B1 inhibitior + 0.8470 84.70%
OATP1B3 inhibitior + 0.9266 92.66%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7697 76.97%
P-glycoprotein inhibitior + 0.7466 74.66%
P-glycoprotein substrate + 0.9012 90.12%
CYP3A4 substrate + 0.7348 73.48%
CYP2C9 substrate - 0.8091 80.91%
CYP2D6 substrate - 0.8639 86.39%
CYP3A4 inhibition - 0.7592 75.92%
CYP2C9 inhibition - 0.7520 75.20%
CYP2C19 inhibition - 0.7784 77.84%
CYP2D6 inhibition - 0.8736 87.36%
CYP1A2 inhibition - 0.8578 85.78%
CYP2C8 inhibition + 0.7144 71.44%
CYP inhibitory promiscuity - 0.9806 98.06%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5031 50.31%
Eye corrosion - 0.9800 98.00%
Eye irritation - 0.9057 90.57%
Skin irritation - 0.7596 75.96%
Skin corrosion - 0.9221 92.21%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5157 51.57%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5855 58.55%
skin sensitisation - 0.8316 83.16%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.4643 46.43%
Acute Oral Toxicity (c) III 0.5956 59.56%
Estrogen receptor binding + 0.8255 82.55%
Androgen receptor binding + 0.7576 75.76%
Thyroid receptor binding + 0.5849 58.49%
Glucocorticoid receptor binding + 0.7051 70.51%
Aromatase binding + 0.6153 61.53%
PPAR gamma + 0.7807 78.07%
Honey bee toxicity - 0.6558 65.58%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.6506 65.06%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.41% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.45% 96.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 98.36% 91.03%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.78% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.58% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.29% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.67% 96.61%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 93.90% 92.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.48% 97.09%
CHEMBL1902 P62942 FK506-binding protein 1A 92.72% 97.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.66% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.21% 97.14%
CHEMBL2581 P07339 Cathepsin D 91.98% 98.95%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 91.92% 98.99%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.56% 91.07%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 90.15% 95.71%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.02% 95.58%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.99% 95.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.96% 90.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.72% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.69% 89.00%
CHEMBL3837 P07711 Cathepsin L 87.64% 96.61%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.63% 90.93%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 87.47% 97.86%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.05% 93.04%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.81% 94.33%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.65% 97.33%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 86.58% 96.25%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.40% 98.75%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 86.24% 92.78%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.85% 96.90%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.38% 99.23%
CHEMBL332 P03956 Matrix metalloproteinase-1 83.62% 94.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.71% 95.50%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.93% 99.18%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.30% 94.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.23% 97.47%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.18% 94.00%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 80.17% 85.83%
CHEMBL255 P29275 Adenosine A2b receptor 80.14% 98.59%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.11% 89.50%
CHEMBL5957 P21589 5'-nucleotidase 80.07% 97.78%

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 73792076
LOTUS LTS0274581
wikiData Q104169842