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(11R,27R)-5-methoxy-10,26-dimethyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.113,17.119,23.011,36.027,34]hexatriaconta-1(32),3(36),4,6,13(35),14,16,19,21,23(34),29(33),30-dodecaene-4,16,21-triol

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 93540667-f6ae-46e4-989b-70a2d96d6680
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
IUPAC Name (11R,27R)-5-methoxy-10,26-dimethyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.113,17.119,23.011,36.027,34]hexatriaconta-1(32),3(36),4,6,13(35),14,16,19,21,23(34),29(33),30-dodecaene-4,16,21-triol
SMILES (Canonical) CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)O)OC5=CC(=CC6=C5C(CC7=CC=C(O3)C=C7)N(CC6)C)O)O)OC
SMILES (Isomeric) CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC(=C(C=C4)O)OC5=CC(=CC6=C5[C@@H](CC7=CC=C(O3)C=C7)N(CC6)C)O)O)OC
InChI InChI=1S/C35H36N2O6/c1-36-12-10-22-17-24(38)19-30-32(22)26(36)14-20-4-7-25(8-5-20)42-35-33-23(18-31(41-3)34(35)40)11-13-37(2)27(33)15-21-6-9-28(39)29(16-21)43-30/h4-9,16-19,26-27,38-40H,10-15H2,1-3H3/t26-,27-/m1/s1
InChI Key VFJRHDLWOBKCFY-KAYWLYCHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H36N2O6
Molecular Weight 580.70 g/mol
Exact Mass 580.25733687 g/mol
Topological Polar Surface Area (TPSA) 94.90 Ų
XlogP 5.70
Atomic LogP (AlogP) 6.25
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (11R,27R)-5-methoxy-10,26-dimethyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.113,17.119,23.011,36.027,34]hexatriaconta-1(32),3(36),4,6,13(35),14,16,19,21,23(34),29(33),30-dodecaene-4,16,21-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6018 60.18%
Caco-2 - 0.6687 66.87%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.4875 48.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9259 92.59%
OATP1B3 inhibitior + 0.9447 94.47%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9678 96.78%
P-glycoprotein inhibitior + 0.9159 91.59%
P-glycoprotein substrate + 0.5951 59.51%
CYP3A4 substrate + 0.6812 68.12%
CYP2C9 substrate + 0.7890 78.90%
CYP2D6 substrate + 0.7253 72.53%
CYP3A4 inhibition - 0.9162 91.62%
CYP2C9 inhibition - 0.9355 93.55%
CYP2C19 inhibition - 0.9119 91.19%
CYP2D6 inhibition - 0.9235 92.35%
CYP1A2 inhibition - 0.8707 87.07%
CYP2C8 inhibition + 0.6033 60.33%
CYP inhibitory promiscuity - 0.9612 96.12%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6348 63.48%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9419 94.19%
Skin irritation - 0.7836 78.36%
Skin corrosion - 0.9507 95.07%
Ames mutagenesis + 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8998 89.98%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.8750 87.50%
skin sensitisation - 0.8892 88.92%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8213 82.13%
Acute Oral Toxicity (c) III 0.6814 68.14%
Estrogen receptor binding + 0.7462 74.62%
Androgen receptor binding + 0.7800 78.00%
Thyroid receptor binding + 0.5729 57.29%
Glucocorticoid receptor binding + 0.7657 76.57%
Aromatase binding + 0.5806 58.06%
PPAR gamma + 0.5281 52.81%
Honey bee toxicity - 0.7583 75.83%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.7600 76.00%
Fish aquatic toxicity + 0.8281 82.81%

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 99.13% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.76% 91.11%
CHEMBL217 P14416 Dopamine D2 receptor 94.62% 95.62%
CHEMBL2056 P21728 Dopamine D1 receptor 91.71% 91.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.69% 95.56%
CHEMBL2581 P07339 Cathepsin D 90.77% 98.95%
CHEMBL4208 P20618 Proteasome component C5 90.54% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.43% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.98% 92.94%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 89.82% 95.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.44% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 89.17% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.90% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.10% 93.40%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.91% 89.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.52% 94.45%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 84.36% 85.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.57% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.14% 99.15%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 82.76% 91.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.61% 89.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.86% 82.38%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.16% 89.50%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 80.16% 82.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.08% 90.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163106284
LOTUS LTS0217529
wikiData Q105285333