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[4-(7,17-Diacetyloxy-8,16-dimethoxy-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 2d99878e-1b49-4811-9a37-eb23ac489534
Taxonomy Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles
IUPAC Name [4-(7,17-diacetyloxy-8,16-dimethoxy-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/C34H29NO11/c1-16(36)43-23-8-7-20(12-25(23)40-4)30-31-22-14-27(42-6)29(45-18(3)38)15-24(22)46-34(39)33(31)35-10-9-19-11-28(44-17(2)37)26(41-5)13-21(19)32(30)35/h7-8,11-15H,9-10H2,1-6H3
InChI Key WQLPJNHZBZVVMJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H29NO11
Molecular Weight 627.60 g/mol
Exact Mass 627.17406074 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 5.44
H-Bond Acceptor 12
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-(7,17-Diacetyloxy-8,16-dimethoxy-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 - 0.7891 78.91%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.6486 64.86%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9110 91.10%
OATP1B3 inhibitior + 0.9188 91.88%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6026 60.26%
BSEP inhibitior + 0.9824 98.24%
P-glycoprotein inhibitior + 0.9142 91.42%
P-glycoprotein substrate + 0.7126 71.26%
CYP3A4 substrate + 0.6501 65.01%
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 + 0.6979 69.79%
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 - 0.9116 91.16%
Skin irritation - 0.8258 82.58%
Skin corrosion - 0.9522 95.22%
Ames mutagenesis - 0.5364 53.64%
Human Ether-a-go-go-Related Gene inhibition + 0.8668 86.68%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.9008 90.08%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.8895 88.95%
Acute Oral Toxicity (c) III 0.6518 65.18%
Estrogen receptor binding + 0.8056 80.56%
Androgen receptor binding + 0.7764 77.64%
Thyroid receptor binding + 0.6160 61.60%
Glucocorticoid receptor binding + 0.8449 84.49%
Aromatase binding - 0.5245 52.45%
PPAR gamma + 0.7259 72.59%
Honey bee toxicity - 0.7115 71.15%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5351 53.51%
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 98.88% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.68% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.89% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.58% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.30% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.80% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.01% 92.94%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 89.74% 92.38%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 89.51% 95.78%
CHEMBL2056 P21728 Dopamine D1 receptor 89.24% 91.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.03% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.16% 95.56%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 88.05% 95.53%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.13% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.20% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.17% 96.77%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.86% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.72% 99.17%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 83.31% 90.95%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.47% 96.67%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.57% 92.62%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 81.43% 96.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.38% 94.45%
CHEMBL5747 Q92793 CREB-binding protein 80.53% 95.12%

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 11714297
LOTUS LTS0247719
wikiData Q105310781