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(1R,15S)-21,22,26-trimethoxy-16-methyl-8,24-dioxa-16,31-diazaheptacyclo[23.6.2.13,7.19,13.115,19.028,32.023,34]hexatriaconta-3(36),4,6,9,11,13(35),19,21,23(34),25,27,32-dodecaen-6-ol

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 7fa0f466-9a27-4936-8b27-9a41a6d8a6c4
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
IUPAC Name (1R,15S)-21,22,26-trimethoxy-16-methyl-8,24-dioxa-16,31-diazaheptacyclo[23.6.2.13,7.19,13.115,19.028,32.023,34]hexatriaconta-3(36),4,6,9,11,13(35),19,21,23(34),25,27,32-dodecaen-6-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H38N2O6/c1-38-13-11-24-19-33(41-3)35(42-4)36-34(24)28(38)16-21-6-5-7-25(14-21)43-30-17-22(8-9-29(30)39)15-27-26-20-32(44-36)31(40-2)18-23(26)10-12-37-27/h5-9,14,17-20,27-28,37,39H,10-13,15-16H2,1-4H3/t27-,28+/m1/s1
InChI Key WJXBRTAZJURNCD-IZLXSDGUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H38N2O6
Molecular Weight 594.70 g/mol
Exact Mass 594.27298694 g/mol
Topological Polar Surface Area (TPSA) 81.70 Ų
XlogP 5.90
Atomic LogP (AlogP) 6.52
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,15S)-21,22,26-trimethoxy-16-methyl-8,24-dioxa-16,31-diazaheptacyclo[23.6.2.13,7.19,13.115,19.028,32.023,34]hexatriaconta-3(36),4,6,9,11,13(35),19,21,23(34),25,27,32-dodecaen-6-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7908 79.08%
Caco-2 - 0.5182 51.82%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Lysosomes 0.6772 67.72%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9254 92.54%
OATP1B3 inhibitior + 0.9417 94.17%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9939 99.39%
P-glycoprotein inhibitior + 0.9556 95.56%
P-glycoprotein substrate + 0.6886 68.86%
CYP3A4 substrate + 0.7086 70.86%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate + 0.7102 71.02%
CYP3A4 inhibition - 0.9272 92.72%
CYP2C9 inhibition - 0.9394 93.94%
CYP2C19 inhibition - 0.9392 93.92%
CYP2D6 inhibition - 0.9464 94.64%
CYP1A2 inhibition - 0.9322 93.22%
CYP2C8 inhibition + 0.6742 67.42%
CYP inhibitory promiscuity - 0.9852 98.52%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6597 65.97%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9580 95.80%
Skin irritation - 0.7660 76.60%
Skin corrosion - 0.9412 94.12%
Ames mutagenesis + 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8862 88.62%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.8791 87.91%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.8929 89.29%
Acute Oral Toxicity (c) III 0.5946 59.46%
Estrogen receptor binding + 0.7837 78.37%
Androgen receptor binding + 0.7132 71.32%
Thyroid receptor binding + 0.6552 65.52%
Glucocorticoid receptor binding + 0.8230 82.30%
Aromatase binding + 0.5974 59.74%
PPAR gamma + 0.5571 55.71%
Honey bee toxicity - 0.7767 77.67%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.6661 66.61%

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 99.44% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 97.34% 93.99%
CHEMBL2056 P21728 Dopamine D1 receptor 96.24% 91.00%
CHEMBL217 P14416 Dopamine D2 receptor 94.90% 95.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.90% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.77% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.63% 98.95%
CHEMBL2535 P11166 Glucose transporter 93.28% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.89% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.13% 95.89%
CHEMBL261 P00915 Carbonic anhydrase I 88.45% 96.76%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.94% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.73% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.31% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.24% 93.40%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.93% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.25% 89.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.18% 91.03%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 84.88% 96.39%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.23% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.18% 97.25%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.53% 82.38%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 82.18% 100.00%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 81.96% 80.78%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.82% 99.15%
CHEMBL1951 P21397 Monoamine oxidase A 80.98% 91.49%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.54% 99.17%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.27% 89.50%

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 162945080
LOTUS LTS0236187
wikiData Q105307107