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(10,15-Dihydroxy-6,21-dimethoxy-2,4,10,19-tetramethyl-8,11-dioxo-22-oxa-12-azatricyclo[11.8.2.017,23]tricosa-3,13,15,17(23)-tetraen-5-yl) carbamate

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 eaa4f3a8-d893-45f4-9f3f-d8a592af1650
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Alkyl aryl ethers
IUPAC Name (10,15-dihydroxy-6,21-dimethoxy-2,4,10,19-tetramethyl-8,11-dioxo-22-oxa-12-azatricyclo[11.8.2.017,23]tricosa-3,13,15,17(23)-tetraen-5-yl) carbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H40N2O9/c1-14-7-17-10-18(31)11-20-25(17)38-23(21(8-14)36-5)15(2)9-16(3)24(39-27(29)34)22(37-6)12-19(32)13-28(4,35)26(33)30-20/h9-11,14-15,21-24,31,35H,7-8,12-13H2,1-6H3,(H2,29,34)(H,30,33)
InChI Key VUEYGLBTPNFKRZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H40N2O9
Molecular Weight 548.60 g/mol
Exact Mass 548.27338086 g/mol
Topological Polar Surface Area (TPSA) 167.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 2.85
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (10,15-Dihydroxy-6,21-dimethoxy-2,4,10,19-tetramethyl-8,11-dioxo-22-oxa-12-azatricyclo[11.8.2.017,23]tricosa-3,13,15,17(23)-tetraen-5-yl) carbamate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8846 88.46%
Caco-2 - 0.7582 75.82%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.3316 33.16%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8968 89.68%
OATP1B3 inhibitior + 0.9315 93.15%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9006 90.06%
P-glycoprotein inhibitior + 0.7536 75.36%
P-glycoprotein substrate + 0.7810 78.10%
CYP3A4 substrate + 0.7230 72.30%
CYP2C9 substrate - 0.6032 60.32%
CYP2D6 substrate - 0.8070 80.70%
CYP3A4 inhibition - 0.9024 90.24%
CYP2C9 inhibition - 0.8411 84.11%
CYP2C19 inhibition - 0.8351 83.51%
CYP2D6 inhibition - 0.9083 90.83%
CYP1A2 inhibition - 0.7707 77.07%
CYP2C8 inhibition + 0.6437 64.37%
CYP inhibitory promiscuity - 0.9409 94.09%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5303 53.03%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9384 93.84%
Skin irritation - 0.7779 77.79%
Skin corrosion - 0.9292 92.92%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5686 56.86%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8466 84.66%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7669 76.69%
Acute Oral Toxicity (c) III 0.5876 58.76%
Estrogen receptor binding + 0.8352 83.52%
Androgen receptor binding + 0.7354 73.54%
Thyroid receptor binding + 0.5849 58.49%
Glucocorticoid receptor binding + 0.8619 86.19%
Aromatase binding + 0.7343 73.43%
PPAR gamma + 0.7344 73.44%
Honey bee toxicity - 0.7051 70.51%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9207 92.07%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.09% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.98% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 98.07% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.00% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.69% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.02% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.04% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.88% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 91.81% 91.19%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.58% 93.03%
CHEMBL3231 Q13464 Rho-associated protein kinase 1 87.47% 95.55%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.15% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.36% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.20% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.17% 89.05%
CHEMBL233 P35372 Mu opioid receptor 86.11% 97.93%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.59% 91.07%
CHEMBL236 P41143 Delta opioid receptor 85.50% 99.35%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.98% 99.23%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.82% 85.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.51% 90.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.61% 96.77%
CHEMBL2581 P07339 Cathepsin D 81.15% 98.95%
CHEMBL1902 P62942 FK506-binding protein 1A 80.76% 97.05%
CHEMBL217 P14416 Dopamine D2 receptor 80.48% 95.62%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.20% 86.00%

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 162859778
LOTUS LTS0244982
wikiData Q104199793