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(11R,26R)-5,20-dimethoxy-9,25-dimethyl-2,17-dioxa-9,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,13,15,18(33),19,21,28(32),29,34-dodecaene-4,19-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 cdb057f2-1ad3-420e-886b-b10fd305895b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
IUPAC Name (11R,26R)-5,20-dimethoxy-9,25-dimethyl-2,17-dioxa-9,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,13,15,18(33),19,21,28(32),29,34-dodecaene-4,19-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H38N2O6/c1-37-19-24-15-21-5-9-27(10-6-21)44-36-32-23(17-29(41-3)34(36)40)13-14-38(2)28(32)16-22-7-11-26(12-8-22)43-35-31(24)25(20-37)18-30(42-4)33(35)39/h5-12,17-18,24,28,39-40H,13-16,19-20H2,1-4H3/t24-,28+/m0/s1
InChI Key FNCXKIGNARPWHD-RBJSKKJNSA-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) 83.90 Ų
XlogP 5.80
Atomic LogP (AlogP) 6.56
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (11R,26R)-5,20-dimethoxy-9,25-dimethyl-2,17-dioxa-9,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,13,15,18(33),19,21,28(32),29,34-dodecaene-4,19-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6863 68.63%
Caco-2 - 0.6518 65.18%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4859 48.59%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9039 90.39%
OATP1B3 inhibitior + 0.9411 94.11%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9816 98.16%
P-glycoprotein inhibitior + 0.9034 90.34%
P-glycoprotein substrate + 0.6783 67.83%
CYP3A4 substrate + 0.6680 66.80%
CYP2C9 substrate - 0.6106 61.06%
CYP2D6 substrate + 0.7174 71.74%
CYP3A4 inhibition - 0.8727 87.27%
CYP2C9 inhibition - 0.9542 95.42%
CYP2C19 inhibition - 0.8992 89.92%
CYP2D6 inhibition - 0.9106 91.06%
CYP1A2 inhibition - 0.9133 91.33%
CYP2C8 inhibition - 0.5720 57.20%
CYP inhibitory promiscuity - 0.9597 95.97%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6262 62.62%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9403 94.03%
Skin irritation - 0.7951 79.51%
Skin corrosion - 0.9512 95.12%
Ames mutagenesis + 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8977 89.77%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.7841 78.41%
skin sensitisation - 0.8863 88.63%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.8753 87.53%
Acute Oral Toxicity (c) III 0.6765 67.65%
Estrogen receptor binding + 0.7601 76.01%
Androgen receptor binding + 0.7522 75.22%
Thyroid receptor binding + 0.5770 57.70%
Glucocorticoid receptor binding + 0.7650 76.50%
Aromatase binding + 0.6448 64.48%
PPAR gamma + 0.5683 56.83%
Honey bee toxicity - 0.7873 78.73%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.7600 76.00%
Fish aquatic toxicity + 0.8194 81.94%

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 99.23% 96.09%
CHEMBL2056 P21728 Dopamine D1 receptor 91.88% 91.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.88% 95.89%
CHEMBL2581 P07339 Cathepsin D 91.42% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.41% 91.11%
CHEMBL217 P14416 Dopamine D2 receptor 88.92% 95.62%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.56% 82.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.86% 94.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.72% 93.99%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.53% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.28% 95.56%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.43% 89.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.16% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.12% 94.45%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 86.00% 91.79%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.69% 92.94%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.31% 85.14%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 84.84% 93.65%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.80% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.71% 99.17%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.61% 91.03%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.35% 100.00%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 84.06% 90.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.90% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 83.19% 91.49%
CHEMBL2535 P11166 Glucose transporter 82.69% 98.75%
CHEMBL5747 Q92793 CREB-binding protein 80.97% 95.12%
CHEMBL4208 P20618 Proteasome component C5 80.60% 90.00%

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.
Curarea toxicofera

Cross-Links

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PubChem 163026792
LOTUS LTS0029556
wikiData Q104998220