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(25E)-32,39-dimethoxy-9,27-dimethyl-2,15,17,20-tetraoxa-27-aza-9-azoniaoctacyclo[24.6.2.23,6.221,24.112,19.05,10.014,18.030,34]nonatriaconta-1(32),3(39),4,6(38),9,12,14(18),19(37),21,23,25,28,30,33,35-pentadecaen-4-olate

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 d281c527-024a-4e3d-8b71-046747616338
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
IUPAC Name (25E)-32,39-dimethoxy-9,27-dimethyl-2,15,17,20-tetraoxa-27-aza-9-azoniaoctacyclo[24.6.2.23,6.221,24.112,19.05,10.014,18.030,34]nonatriaconta-1(32),3(39),4,6(38),9,12,14(18),19(37),21,23,25,28,30,33,35-pentadecaen-4-olate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H32N2O7/c1-38-11-9-23-17-29(41-3)30-19-26(23)27(38)13-21-5-7-25(8-6-21)45-33-16-22(15-32-36(33)44-20-43-32)14-28-34-24(10-12-39(28)2)18-31(42-4)37(46-30)35(34)40/h5-9,11,13,15-19H,10,12,14,20H2,1-4H3/b27-13+
InChI Key XAJNVBMWCKYWIM-UVHMKAGCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H32N2O7
Molecular Weight 616.70 g/mol
Exact Mass 616.22095136 g/mol
Topological Polar Surface Area (TPSA) 84.70 Ų
XlogP 6.70
Atomic LogP (AlogP) 6.05
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (25E)-32,39-dimethoxy-9,27-dimethyl-2,15,17,20-tetraoxa-27-aza-9-azoniaoctacyclo[24.6.2.23,6.221,24.112,19.05,10.014,18.030,34]nonatriaconta-1(32),3(39),4,6(38),9,12,14(18),19(37),21,23,25,28,30,33,35-pentadecaen-4-olate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7130 71.30%
Caco-2 - 0.5645 56.45%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.5654 56.54%
OATP2B1 inhibitior - 0.7260 72.60%
OATP1B1 inhibitior + 0.8441 84.41%
OATP1B3 inhibitior + 0.9370 93.70%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9897 98.97%
P-glycoprotein inhibitior + 0.9452 94.52%
P-glycoprotein substrate + 0.7330 73.30%
CYP3A4 substrate + 0.7075 70.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8079 80.79%
CYP3A4 inhibition - 0.6254 62.54%
CYP2C9 inhibition - 0.8554 85.54%
CYP2C19 inhibition - 0.7952 79.52%
CYP2D6 inhibition - 0.5762 57.62%
CYP1A2 inhibition - 0.6491 64.91%
CYP2C8 inhibition + 0.7467 74.67%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5364 53.64%
Eye corrosion - 0.9826 98.26%
Eye irritation - 0.9254 92.54%
Skin irritation - 0.7637 76.37%
Skin corrosion - 0.9277 92.77%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8472 84.72%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8338 83.38%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6324 63.24%
Acute Oral Toxicity (c) III 0.7000 70.00%
Estrogen receptor binding + 0.8398 83.98%
Androgen receptor binding + 0.7700 77.00%
Thyroid receptor binding + 0.7520 75.20%
Glucocorticoid receptor binding + 0.8681 86.81%
Aromatase binding + 0.7278 72.78%
PPAR gamma + 0.7684 76.84%
Honey bee toxicity - 0.7063 70.63%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9698 96.98%

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
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.76% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.56% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.92% 91.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 96.88% 93.40%
CHEMBL2581 P07339 Cathepsin D 96.61% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.37% 95.56%
CHEMBL4208 P20618 Proteasome component C5 92.89% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.88% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.63% 86.33%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 90.82% 82.67%
CHEMBL5747 Q92793 CREB-binding protein 88.49% 95.12%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.08% 97.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.67% 95.89%
CHEMBL2535 P11166 Glucose transporter 87.58% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.29% 94.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 86.68% 90.24%
CHEMBL2056 P21728 Dopamine D1 receptor 86.34% 91.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.16% 89.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.17% 99.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.95% 96.21%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.71% 93.99%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.19% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.06% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 81.86% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.59% 89.00%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 81.10% 91.79%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.90% 89.50%

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.
Daphnandra dielsii

Cross-Links

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PubChem 152772198
LOTUS LTS0184097
wikiData Q105323959