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[(9Z,11Z,13S,14S,15Z,17S,18R,19S,21S)-3,13,19-trimethoxy-9,15,17,21-tetramethyl-4,8,23-trioxo-22-oxa-7-azatricyclo[16.3.1.12,6]tricosa-2,5,9,11,15-pentaen-14-yl] carbamate

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 436ef351-dbb5-4206-8032-a4c4c0428ae3
Taxonomy Organoheterocyclic compounds > Oxanes
IUPAC Name [(9Z,11Z,13S,14S,15Z,17S,18R,19S,21S)-3,13,19-trimethoxy-9,15,17,21-tetramethyl-4,8,23-trioxo-22-oxa-7-azatricyclo[16.3.1.12,6]tricosa-2,5,9,11,15-pentaen-14-yl] carbamate
SMILES (Canonical) CC1CC(C2C(C=C(C(C(C=CC=C(C(=O)NC3=CC(=O)C(=C(C1O2)C3=O)OC)C)OC)OC(=O)N)C)C)OC
SMILES (Isomeric) C[C@H]1C[C@@H]([C@H]2[C@H](/C=C(\[C@@H]([C@H](/C=C\C=C(/C(=O)NC3=CC(=O)C(=C(C1O2)C3=O)OC)\C)OC)OC(=O)N)/C)C)OC
InChI InChI=1S/C29H38N2O9/c1-14-9-8-10-20(36-5)24(40-29(30)35)15(2)11-16(3)25-21(37-6)12-17(4)26(39-25)22-23(33)18(31-28(14)34)13-19(32)27(22)38-7/h8-11,13,16-17,20-21,24-26H,12H2,1-7H3,(H2,30,35)(H,31,34)/b10-8-,14-9-,15-11-/t16-,17-,20-,21-,24-,25+,26?/m0/s1
InChI Key MQTOQYWJRLVQHD-UMOQNGDASA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H38N2O9
Molecular Weight 558.60 g/mol
Exact Mass 558.25773079 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.42
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(9Z,11Z,13S,14S,15Z,17S,18R,19S,21S)-3,13,19-trimethoxy-9,15,17,21-tetramethyl-4,8,23-trioxo-22-oxa-7-azatricyclo[16.3.1.12,6]tricosa-2,5,9,11,15-pentaen-14-yl] carbamate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9483 94.83%
Caco-2 - 0.6776 67.76%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.3891 38.91%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.8863 88.63%
OATP1B3 inhibitior + 0.9372 93.72%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9790 97.90%
P-glycoprotein inhibitior + 0.9417 94.17%
P-glycoprotein substrate + 0.8201 82.01%
CYP3A4 substrate + 0.7099 70.99%
CYP2C9 substrate - 0.6183 61.83%
CYP2D6 substrate - 0.8832 88.32%
CYP3A4 inhibition - 0.9079 90.79%
CYP2C9 inhibition - 0.8405 84.05%
CYP2C19 inhibition - 0.8102 81.02%
CYP2D6 inhibition - 0.9069 90.69%
CYP1A2 inhibition - 0.8276 82.76%
CYP2C8 inhibition + 0.5630 56.30%
CYP inhibitory promiscuity - 0.8722 87.22%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.4337 43.37%
Eye corrosion - 0.9847 98.47%
Eye irritation - 0.9411 94.11%
Skin irritation - 0.7783 77.83%
Skin corrosion - 0.9356 93.56%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4509 45.09%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.7125 71.25%
skin sensitisation - 0.8630 86.30%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7260 72.60%
Acute Oral Toxicity (c) III 0.6353 63.53%
Estrogen receptor binding + 0.8147 81.47%
Androgen receptor binding + 0.7696 76.96%
Thyroid receptor binding + 0.6576 65.76%
Glucocorticoid receptor binding + 0.8870 88.70%
Aromatase binding + 0.5936 59.36%
PPAR gamma + 0.7787 77.87%
Honey bee toxicity - 0.7239 72.39%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.7248 72.48%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.38% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.34% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.84% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.79% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.11% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.02% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.24% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.82% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.60% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 86.27% 91.19%
CHEMBL261 P00915 Carbonic anhydrase I 86.09% 96.76%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.33% 96.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.07% 97.25%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.38% 93.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.88% 94.00%
CHEMBL2581 P07339 Cathepsin D 82.44% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.11% 91.07%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.84% 95.71%
CHEMBL5028 O14672 ADAM10 81.48% 97.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.11% 97.36%
CHEMBL230 P35354 Cyclooxygenase-2 80.18% 89.63%

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 139586966
LOTUS LTS0081905
wikiData Q105170271