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[(E,2S,5R)-7-[(1R,3S,6R,8S,9R,15R,16R,18R,23S)-6-hydroxy-8,15,23-trimethyl-14,25-dioxo-3-[(E)-2-oxopent-3-enyl]-2,17,28-trioxa-13,26-diazatricyclo[14.7.4.16,9]octacosan-18-yl]-3,5-dimethylhept-3-en-2-yl] acetate

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 f7eed9cb-76bd-4492-9bfa-ca0103de4ec1
Taxonomy Organoheterocyclic compounds > Tetrahydrofurans
IUPAC Name [(E,2S,5R)-7-[(1R,3S,6R,8S,9R,15R,16R,18R,23S)-6-hydroxy-8,15,23-trimethyl-14,25-dioxo-3-[(E)-2-oxopent-3-enyl]-2,17,28-trioxa-13,26-diazatricyclo[14.7.4.16,9]octacosan-18-yl]-3,5-dimethylhept-3-en-2-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H70N2O9/c1-9-13-34(46)23-36-19-20-42(49)25-30(5)37(53-42)16-12-21-43-41(48)31(6)39-26-44-40(47)24-38(52-36)28(3)14-10-11-15-35(51-39)18-17-27(2)22-29(4)32(7)50-33(8)45/h9,13,22,27-28,30-32,35-39,49H,10-12,14-21,23-26H2,1-8H3,(H,43,48)(H,44,47)/b13-9+,29-22+/t27-,28+,30+,31-,32+,35-,36+,37-,38-,39+,42-/m1/s1
InChI Key LSVIFGZELQKBJY-RSNRFOSCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H70N2O9
Molecular Weight 747.00 g/mol
Exact Mass 746.50813181 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 6.50
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(E,2S,5R)-7-[(1R,3S,6R,8S,9R,15R,16R,18R,23S)-6-hydroxy-8,15,23-trimethyl-14,25-dioxo-3-[(E)-2-oxopent-3-enyl]-2,17,28-trioxa-13,26-diazatricyclo[14.7.4.16,9]octacosan-18-yl]-3,5-dimethylhept-3-en-2-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8549 85.49%
Caco-2 - 0.8379 83.79%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6708 67.08%
OATP2B1 inhibitior - 0.7118 71.18%
OATP1B1 inhibitior + 0.8347 83.47%
OATP1B3 inhibitior + 0.9267 92.67%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9580 95.80%
P-glycoprotein inhibitior + 0.7886 78.86%
P-glycoprotein substrate + 0.7485 74.85%
CYP3A4 substrate + 0.7299 72.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8942 89.42%
CYP3A4 inhibition - 0.8407 84.07%
CYP2C9 inhibition - 0.9192 91.92%
CYP2C19 inhibition - 0.9092 90.92%
CYP2D6 inhibition - 0.9469 94.69%
CYP1A2 inhibition - 0.8810 88.10%
CYP2C8 inhibition + 0.7098 70.98%
CYP inhibitory promiscuity - 0.8952 89.52%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.4272 42.72%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9196 91.96%
Skin irritation - 0.7461 74.61%
Skin corrosion - 0.9297 92.97%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6948 69.48%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.5826 58.26%
skin sensitisation - 0.8625 86.25%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.6443 64.43%
Acute Oral Toxicity (c) III 0.5914 59.14%
Estrogen receptor binding + 0.8304 83.04%
Androgen receptor binding + 0.6578 65.78%
Thyroid receptor binding - 0.5331 53.31%
Glucocorticoid receptor binding + 0.7549 75.49%
Aromatase binding + 0.6323 63.23%
PPAR gamma + 0.7523 75.23%
Honey bee toxicity - 0.7091 70.91%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.7674 76.74%

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 98.32% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.37% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.15% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.69% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.04% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.42% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.34% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.13% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.59% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.56% 93.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.84% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.98% 95.50%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.20% 91.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.36% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.35% 95.89%
CHEMBL259 P32245 Melanocortin receptor 4 84.83% 95.38%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.18% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.84% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.57% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.37% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.27% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.98% 96.21%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.48% 88.56%
CHEMBL226 P30542 Adenosine A1 receptor 81.91% 95.93%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.72% 97.64%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.63% 92.94%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.57% 89.50%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.08% 96.39%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.00% 95.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.56% 100.00%

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 163195121
LOTUS LTS0026815
wikiData Q105156778