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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(30),3(36),4,6,8,10,13(35),14,16(34),18(33),19,21,28,31-tetradecaen-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

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Internal ID e3073aed-6f24-4436-97ba-f71a42c6c913
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
IUPAC Name 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(30),3(36),4,6,8,10,13(35),14,16(34),18(33),19,21,28,31-tetradecaen-4-ol
SMILES (Canonical) CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C6C(=NC=CC6=CC(=C5O)OC)CC7=CC=C(O3)C=C7)OC)OC
SMILES (Isomeric) CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C6C(=NC=CC6=CC(=C5O)OC)CC7=CC=C(O3)C=C7)OC)OC
InChI InChI=1S/C36H34N2O6/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/h5-13,15,19-20,28,39H,14,16-18H2,1-4H3
InChI Key OBXLLMHUGZIEJW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H34N2O6
Molecular Weight 590.70 g/mol
Exact Mass 590.24168681 g/mol
Topological Polar Surface Area (TPSA) 82.50 Ų
XlogP 6.60
Atomic LogP (AlogP) 7.23
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 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(30),3(36),4,6,8,10,13(35),14,16(34),18(33),19,21,28,31-tetradecaen-4-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8720 87.20%
Caco-2 - 0.6871 68.71%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5017 50.17%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8993 89.93%
OATP1B3 inhibitior + 0.9406 94.06%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9885 98.85%
P-glycoprotein inhibitior + 0.9295 92.95%
P-glycoprotein substrate + 0.7026 70.26%
CYP3A4 substrate + 0.6855 68.55%
CYP2C9 substrate - 0.6036 60.36%
CYP2D6 substrate + 0.6253 62.53%
CYP3A4 inhibition - 0.7937 79.37%
CYP2C9 inhibition - 0.9391 93.91%
CYP2C19 inhibition - 0.8949 89.49%
CYP2D6 inhibition - 0.8491 84.91%
CYP1A2 inhibition - 0.7197 71.97%
CYP2C8 inhibition + 0.7356 73.56%
CYP inhibitory promiscuity - 0.9085 90.85%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6455 64.55%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9518 95.18%
Skin irritation - 0.7836 78.36%
Skin corrosion - 0.9516 95.16%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9243 92.43%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.8893 88.93%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.9550 95.50%
Acute Oral Toxicity (c) III 0.7696 76.96%
Estrogen receptor binding + 0.7971 79.71%
Androgen receptor binding + 0.7239 72.39%
Thyroid receptor binding + 0.6615 66.15%
Glucocorticoid receptor binding + 0.8011 80.11%
Aromatase binding + 0.6520 65.20%
PPAR gamma + 0.6569 65.69%
Honey bee toxicity - 0.7659 76.59%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.7100 71.00%
Fish aquatic toxicity + 0.7639 76.39%

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 99.27% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.70% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.88% 94.00%
CHEMBL5747 Q92793 CREB-binding protein 95.51% 95.12%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.23% 91.11%
CHEMBL2056 P21728 Dopamine D1 receptor 93.88% 91.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.55% 86.33%
CHEMBL2243 O00519 Anandamide amidohydrolase 92.10% 97.53%
CHEMBL1951 P21397 Monoamine oxidase A 91.89% 91.49%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 90.25% 95.78%
CHEMBL4208 P20618 Proteasome component C5 90.16% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.75% 99.17%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.54% 91.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.48% 89.00%
CHEMBL217 P14416 Dopamine D2 receptor 87.98% 95.62%
CHEMBL2535 P11166 Glucose transporter 87.60% 98.75%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.35% 82.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.03% 92.94%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.83% 89.62%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.64% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.08% 90.71%
CHEMBL2581 P07339 Cathepsin D 83.78% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.46% 95.89%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.19% 96.39%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.72% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.66% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.04% 99.23%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 81.02% 95.39%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.61% 93.10%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 80.34% 94.03%

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.
Sciadotenia toxifera

Cross-Links

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PubChem 162967022
LOTUS LTS0035637
wikiData Q105189205