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methyl 2-[9-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,10-dihydroxy-1-methyl-6,11-dioxo-3,4-dihydro-1H-pyrano[4,3-c][2]benzoxepin-3-yl]acetate

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 693c826f-0931-40a3-b265-9f4289711149
Taxonomy Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
IUPAC Name methyl 2-[9-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,10-dihydroxy-1-methyl-6,11-dioxo-3,4-dihydro-1H-pyrano[4,3-c][2]benzoxepin-3-yl]acetate
SMILES (Canonical) CC1C(C(CC(O1)C2=C(C3=C(C=C2)C(=O)OC4=C(C3=O)C(OC(C4O)CC(=O)OC)C)O)N(C)C)O
SMILES (Isomeric) CC1C(C(CC(O1)C2=C(C3=C(C=C2)C(=O)OC4=C(C3=O)C(OC(C4O)CC(=O)OC)C)O)N(C)C)O
InChI InChI=1S/C25H31NO10/c1-10-18-23(31)19-13(25(32)36-24(18)22(30)16(34-10)9-17(27)33-5)7-6-12(21(19)29)15-8-14(26(3)4)20(28)11(2)35-15/h6-7,10-11,14-16,20,22,28-30H,8-9H2,1-5H3
InChI Key KGFQTNZEUDLHHM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H31NO10
Molecular Weight 505.50 g/mol
Exact Mass 505.19479619 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 0.20
Atomic LogP (AlogP) 1.06
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 2-[9-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,10-dihydroxy-1-methyl-6,11-dioxo-3,4-dihydro-1H-pyrano[4,3-c][2]benzoxepin-3-yl]acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6810 68.10%
Caco-2 - 0.7484 74.84%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4121 41.21%
OATP2B1 inhibitior - 0.7168 71.68%
OATP1B1 inhibitior + 0.8464 84.64%
OATP1B3 inhibitior + 0.9089 90.89%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.5176 51.76%
P-glycoprotein inhibitior - 0.4509 45.09%
P-glycoprotein substrate + 0.7803 78.03%
CYP3A4 substrate + 0.6827 68.27%
CYP2C9 substrate + 0.6394 63.94%
CYP2D6 substrate - 0.7902 79.02%
CYP3A4 inhibition - 0.7341 73.41%
CYP2C9 inhibition - 0.7466 74.66%
CYP2C19 inhibition - 0.7685 76.85%
CYP2D6 inhibition - 0.8432 84.32%
CYP1A2 inhibition - 0.6801 68.01%
CYP2C8 inhibition + 0.6335 63.35%
CYP inhibitory promiscuity - 0.8085 80.85%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5678 56.78%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9290 92.90%
Skin irritation - 0.8126 81.26%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis + 0.6499 64.99%
Human Ether-a-go-go-Related Gene inhibition - 0.4688 46.88%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.6554 65.54%
skin sensitisation - 0.9081 90.81%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.9209 92.09%
Acute Oral Toxicity (c) III 0.5581 55.81%
Estrogen receptor binding + 0.6757 67.57%
Androgen receptor binding + 0.6909 69.09%
Thyroid receptor binding - 0.5208 52.08%
Glucocorticoid receptor binding + 0.7343 73.43%
Aromatase binding + 0.5494 54.94%
PPAR gamma + 0.5388 53.88%
Honey bee toxicity - 0.8228 82.28%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8978 89.78%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.33% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.41% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.14% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.52% 89.34%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 90.07% 94.33%
CHEMBL2581 P07339 Cathepsin D 89.48% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.53% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.22% 95.89%
CHEMBL2535 P11166 Glucose transporter 87.68% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.59% 99.23%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 87.45% 95.83%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.44% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.65% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.41% 99.17%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 81.96% 95.64%
CHEMBL3401 O75469 Pregnane X receptor 81.68% 94.73%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.08% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.04% 86.33%
CHEMBL4530 P00488 Coagulation factor XIII 80.55% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.43% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.28% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 80.13% 97.79%

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 162815598
LOTUS LTS0250026
wikiData Q104170260