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(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),4,6,8,10,13,15,18(33),19,21,28(32),29,34-tetradecaene-4,12-diol

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 ab212e14-5bf0-4aba-9ae1-7bbcd881dd03
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),4,6,8,10,13,15,18(33),19,21,28(32),29,34-tetradecaene-4,12-diol
SMILES (Canonical) CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C6C(=CC(=C5O)OC)C=CN=C6C(C7=CC=C(O3)C=C7)O)OC)OC
SMILES (Isomeric) CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(C=C4)OC5=C6C(=CC(=C5O)OC)C=CN=C6C(C7=CC=C(O3)C=C7)O)OC)OC
InChI InChI=1S/C36H34N2O7/c1-38-16-14-23-19-28(42-3)34(43-4)36-29(23)26(38)17-20-5-9-24(10-6-20)44-35-30-22(18-27(41-2)33(35)40)13-15-37-31(30)32(39)21-7-11-25(45-36)12-8-21/h5-13,15,18-19,26,32,39-40H,14,16-17H2,1-4H3/t26-,32?/m1/s1
InChI Key RUJPHXSNWQFEMF-PSPFREQMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H34N2O7
Molecular Weight 606.70 g/mol
Exact Mass 606.23660143 g/mol
Topological Polar Surface Area (TPSA) 103.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 6.72
H-Bond Acceptor 9
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 (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),4,6,8,10,13,15,18(33),19,21,28(32),29,34-tetradecaene-4,12-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7036 70.36%
Caco-2 - 0.7306 73.06%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5098 50.98%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8918 89.18%
OATP1B3 inhibitior + 0.9392 93.92%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9767 97.67%
P-glycoprotein inhibitior + 0.8934 89.34%
P-glycoprotein substrate + 0.7115 71.15%
CYP3A4 substrate + 0.7024 70.24%
CYP2C9 substrate - 0.8062 80.62%
CYP2D6 substrate + 0.5902 59.02%
CYP3A4 inhibition - 0.8533 85.33%
CYP2C9 inhibition - 0.9398 93.98%
CYP2C19 inhibition - 0.8510 85.10%
CYP2D6 inhibition - 0.8433 84.33%
CYP1A2 inhibition - 0.7210 72.10%
CYP2C8 inhibition + 0.7388 73.88%
CYP inhibitory promiscuity - 0.8488 84.88%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6472 64.72%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9413 94.13%
Skin irritation - 0.7883 78.83%
Skin corrosion - 0.9490 94.90%
Ames mutagenesis + 0.6036 60.36%
Human Ether-a-go-go-Related Gene inhibition + 0.9182 91.82%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8845 88.45%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.9483 94.83%
Acute Oral Toxicity (c) III 0.7326 73.26%
Estrogen receptor binding + 0.7734 77.34%
Androgen receptor binding + 0.7168 71.68%
Thyroid receptor binding + 0.6438 64.38%
Glucocorticoid receptor binding + 0.7969 79.69%
Aromatase binding + 0.6733 67.33%
PPAR gamma + 0.6235 62.35%
Honey bee toxicity - 0.7476 74.76%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.6900 69.00%
Fish aquatic toxicity + 0.7124 71.24%

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 99.39% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.93% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 96.61% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.44% 94.00%
CHEMBL5747 Q92793 CREB-binding protein 96.31% 95.12%
CHEMBL2056 P21728 Dopamine D1 receptor 94.98% 91.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 93.61% 97.53%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.35% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.99% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.60% 89.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 90.63% 100.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 90.44% 95.78%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.18% 91.03%
CHEMBL4208 P20618 Proteasome component C5 89.05% 90.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 88.70% 96.39%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.69% 92.94%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.24% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.98% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.49% 95.89%
CHEMBL217 P14416 Dopamine D2 receptor 85.41% 95.62%
CHEMBL2535 P11166 Glucose transporter 85.40% 98.75%
CHEMBL2581 P07339 Cathepsin D 85.22% 98.95%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 84.31% 96.69%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.08% 93.10%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.37% 89.62%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.69% 82.38%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 82.13% 95.39%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.42% 95.56%

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 10817473
LOTUS LTS0059366
wikiData Q105245658