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(1S,14S)-6,20,21,25-tetramethoxy-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-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 f4fe06d9-e9f8-4369-ac02-a9bce5f55faf
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
IUPAC Name (1S,14S)-6,20,21,25-tetramethoxy-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-ol
SMILES (Canonical) COC1=C2C=C(CC3C4=CC(=C(C=C4CCN3)OC)OC5=C6C(CC7=CC2=C(C=C7)O)NCCC6=CC(=C5OC)OC)C=C1
SMILES (Isomeric) COC1=C2C=C(C[C@H]3C4=CC(=C(C=C4CCN3)OC)OC5=C6[C@H](CC7=CC2=C(C=C7)O)NCCC6=CC(=C5OC)OC)C=C1
InChI InChI=1S/C36H38N2O6/c1-40-30-8-6-21-14-26(30)25-13-20(5-7-29(25)39)16-28-34-23(10-12-38-28)18-33(42-3)35(43-4)36(34)44-32-19-24-22(17-31(32)41-2)9-11-37-27(24)15-21/h5-8,13-14,17-19,27-28,37-39H,9-12,15-16H2,1-4H3/t27-,28-/m0/s1
InChI Key NVMJOTVEMVJDDG-NSOVKSMOSA-N
Popularity 0 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) 90.40 Ų
XlogP 5.50
Atomic LogP (AlogP) 6.06
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,14S)-6,20,21,25-tetramethoxy-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8456 84.56%
Caco-2 - 0.5872 58.72%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.5456 54.56%
OATP2B1 inhibitior - 0.8613 86.13%
OATP1B1 inhibitior + 0.9132 91.32%
OATP1B3 inhibitior + 0.9504 95.04%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9886 98.86%
P-glycoprotein inhibitior + 0.9332 93.32%
P-glycoprotein substrate + 0.5319 53.19%
CYP3A4 substrate + 0.6631 66.31%
CYP2C9 substrate - 0.8074 80.74%
CYP2D6 substrate + 0.6467 64.67%
CYP3A4 inhibition - 0.8569 85.69%
CYP2C9 inhibition - 0.9188 91.88%
CYP2C19 inhibition - 0.8190 81.90%
CYP2D6 inhibition - 0.7954 79.54%
CYP1A2 inhibition - 0.7243 72.43%
CYP2C8 inhibition + 0.7602 76.02%
CYP inhibitory promiscuity - 0.9271 92.71%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6676 66.76%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9495 94.95%
Skin irritation - 0.7592 75.92%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9075 90.75%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.8673 86.73%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7797 77.97%
Acute Oral Toxicity (c) III 0.5358 53.58%
Estrogen receptor binding + 0.8274 82.74%
Androgen receptor binding + 0.7653 76.53%
Thyroid receptor binding + 0.7046 70.46%
Glucocorticoid receptor binding + 0.8419 84.19%
Aromatase binding + 0.5687 56.87%
PPAR gamma + 0.7054 70.54%
Honey bee toxicity - 0.7842 78.42%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5449 54.49%
Fish aquatic toxicity - 0.6922 69.22%

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 97.42% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.30% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.69% 97.09%
CHEMBL2535 P11166 Glucose transporter 92.09% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.58% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.28% 92.94%
CHEMBL2056 P21728 Dopamine D1 receptor 88.58% 91.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.54% 96.21%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.22% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.67% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.21% 99.17%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.45% 89.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.32% 95.56%
CHEMBL217 P14416 Dopamine D2 receptor 86.26% 95.62%
CHEMBL2581 P07339 Cathepsin D 86.02% 98.95%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 86.01% 91.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.87% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.03% 85.14%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 84.99% 97.31%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.47% 94.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.20% 95.78%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 84.15% 82.67%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.67% 93.99%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.32% 99.15%
CHEMBL1951 P21397 Monoamine oxidase A 83.00% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.99% 86.33%
CHEMBL3438 Q05513 Protein kinase C zeta 80.79% 88.48%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.27% 92.62%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.03% 91.03%

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.
Guatteria guianensis

Cross-Links

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PubChem 102145395
LOTUS LTS0101568
wikiData Q105186309