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[4-(7,18-Diacetyloxy-8,16,17-trimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl)-2-methoxyphenyl] 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 cecd662c-a76b-495b-98cc-d79bc78c80bd
Taxonomy Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles
IUPAC Name [4-(7,18-diacetyloxy-8,16,17-trimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl)-2-methoxyphenyl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H31NO12/c1-16(37)45-23-9-8-19(12-25(23)41-4)29-30-22-14-26(42-5)27(46-17(2)38)15-24(22)48-35(40)32(30)36-11-10-20-21(31(29)36)13-28(43-6)34(44-7)33(20)47-18(3)39/h8-9,12-15H,10-11H2,1-7H3
InChI Key FGLJCYWAKZLROA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H31NO12
Molecular Weight 657.60 g/mol
Exact Mass 657.18462542 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 5.45
H-Bond Acceptor 13
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-(7,18-Diacetyloxy-8,16,17-trimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl)-2-methoxyphenyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8996 89.96%
Caco-2 - 0.7781 77.81%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6486 64.86%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9020 90.20%
OATP1B3 inhibitior + 0.9188 91.88%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6026 60.26%
BSEP inhibitior + 0.9849 98.49%
P-glycoprotein inhibitior + 0.9183 91.83%
P-glycoprotein substrate + 0.6667 66.67%
CYP3A4 substrate + 0.6532 65.32%
CYP2C9 substrate - 0.6079 60.79%
CYP2D6 substrate - 0.8708 87.08%
CYP3A4 inhibition - 0.5534 55.34%
CYP2C9 inhibition - 0.5283 52.83%
CYP2C19 inhibition - 0.5442 54.42%
CYP2D6 inhibition - 0.9080 90.80%
CYP1A2 inhibition + 0.6959 69.59%
CYP2C8 inhibition + 0.8085 80.85%
CYP inhibitory promiscuity + 0.6647 66.47%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5018 50.18%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9142 91.42%
Skin irritation - 0.8258 82.58%
Skin corrosion - 0.9522 95.22%
Ames mutagenesis - 0.5764 57.64%
Human Ether-a-go-go-Related Gene inhibition + 0.8802 88.02%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.9008 90.08%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.9069 90.69%
Acute Oral Toxicity (c) III 0.6518 65.18%
Estrogen receptor binding + 0.7970 79.70%
Androgen receptor binding + 0.7694 76.94%
Thyroid receptor binding + 0.5866 58.66%
Glucocorticoid receptor binding + 0.8449 84.49%
Aromatase binding + 0.5261 52.61%
PPAR gamma + 0.6748 67.48%
Honey bee toxicity - 0.7175 71.75%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5251 52.51%
Fish aquatic toxicity + 0.6541 65.41%

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
CHEMBL2581 P07339 Cathepsin D 98.42% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.03% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.75% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.95% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.89% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.43% 96.09%
CHEMBL4302 P08183 P-glycoprotein 1 92.66% 92.98%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.83% 91.11%
CHEMBL5747 Q92793 CREB-binding protein 91.69% 95.12%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 90.83% 95.53%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.10% 96.77%
CHEMBL2056 P21728 Dopamine D1 receptor 89.19% 91.00%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 89.16% 92.38%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 88.68% 95.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.16% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.31% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.26% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.14% 94.45%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.51% 96.67%
CHEMBL2535 P11166 Glucose transporter 81.14% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.91% 90.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.87% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.41% 95.89%

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 102074100
LOTUS LTS0227885
wikiData Q104994944