PlantaeDB Logo
Login Sign-up

(26R)-5,19,20-trimethoxy-25-methyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,10,13,15,18(33),19,21,28(32),29,34-tridecaen-4-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

Top
Internal ID 0b2698d0-8942-470a-ae21-ee5ad6542af0
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
IUPAC Name (26R)-5,19,20-trimethoxy-25-methyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,10,13,15,18(33),19,21,28(32),29,34-tridecaen-4-ol
SMILES (Canonical) CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C6C(=CC(=C5O)OC)CCN=C6CC7=CC=C(O3)C=C7)OC)OC
SMILES (Isomeric) CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(C=C4)OC5=C6C(=CC(=C5O)OC)CCN=C6CC7=CC=C(O3)C=C7)OC)OC
InChI InChI=1S/C36H36N2O6/c1-38-16-14-24-20-30(41-3)34(42-4)36-32(24)28(38)18-22-7-11-25(12-8-22)43-35-31-23(19-29(40-2)33(35)39)13-15-37-27(31)17-21-5-9-26(44-36)10-6-21/h5-12,19-20,28,39H,13-18H2,1-4H3/t28-/m1/s1
InChI Key QNMXTHLFLVJOBM-MUUNZHRXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C36H36N2O6
Molecular Weight 592.70 g/mol
Exact Mass 592.25733687 g/mol
Topological Polar Surface Area (TPSA) 82.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 6.68
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (26R)-5,19,20-trimethoxy-25-methyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,10,13,15,18(33),19,21,28(32),29,34-tridecaen-4-ol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7901 79.01%
Caco-2 - 0.6521 65.21%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4703 47.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8951 89.51%
OATP1B3 inhibitior + 0.9403 94.03%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9753 97.53%
P-glycoprotein inhibitior + 0.9204 92.04%
P-glycoprotein substrate + 0.6876 68.76%
CYP3A4 substrate + 0.7097 70.97%
CYP2C9 substrate - 0.6166 61.66%
CYP2D6 substrate + 0.4532 45.32%
CYP3A4 inhibition - 0.6487 64.87%
CYP2C9 inhibition - 0.9224 92.24%
CYP2C19 inhibition - 0.8854 88.54%
CYP2D6 inhibition - 0.8767 87.67%
CYP1A2 inhibition - 0.9002 90.02%
CYP2C8 inhibition + 0.6090 60.90%
CYP inhibitory promiscuity - 0.9777 97.77%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6411 64.11%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9535 95.35%
Skin irritation - 0.7673 76.73%
Skin corrosion - 0.9422 94.22%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9235 92.35%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.8702 87.02%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.9035 90.35%
Acute Oral Toxicity (c) III 0.7326 73.26%
Estrogen receptor binding + 0.7565 75.65%
Androgen receptor binding + 0.6934 69.34%
Thyroid receptor binding + 0.6145 61.45%
Glucocorticoid receptor binding + 0.7793 77.93%
Aromatase binding + 0.6926 69.26%
PPAR gamma + 0.5921 59.21%
Honey bee toxicity - 0.7656 76.56%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.7500 75.00%
Fish aquatic toxicity + 0.8151 81.51%

Targets

Top

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 99.51% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.29% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.80% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.50% 85.14%
CHEMBL2581 P07339 Cathepsin D 91.16% 98.95%
CHEMBL217 P14416 Dopamine D2 receptor 91.10% 95.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.30% 94.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.92% 82.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.43% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.07% 99.17%
CHEMBL2056 P21728 Dopamine D1 receptor 89.05% 91.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 87.66% 95.78%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.29% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.09% 95.89%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.65% 97.53%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.24% 89.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.97% 91.03%
CHEMBL4208 P20618 Proteasome component C5 81.17% 90.00%
CHEMBL5747 Q92793 CREB-binding protein 81.14% 95.12%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.02% 92.62%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.92% 100.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.69% 93.40%
CHEMBL4302 P08183 P-glycoprotein 1 80.68% 92.98%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.45% 90.71%
CHEMBL2535 P11166 Glucose transporter 80.34% 98.75%

Plants that contains it

Top
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.
Sciadotenia toxifera

Cross-Links

Top
PubChem 101428489
LOTUS LTS0230573
wikiData Q105224556