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[4-(7-Acetyloxy-18-hydroxy-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 128f8683-a29e-497b-ae4c-9c42a65b6eeb
Taxonomy Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles
IUPAC Name [4-(7-acetyloxy-18-hydroxy-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/C33H29NO11/c1-15(35)43-21-8-7-17(11-23(21)39-3)27-28-20-13-24(40-4)25(44-16(2)36)14-22(20)45-33(38)30(28)34-10-9-18-19(29(27)34)12-26(41-5)32(42-6)31(18)37/h7-8,11-14,37H,9-10H2,1-6H3
InChI Key AJRUMLDNLVVFKR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H29NO11
Molecular Weight 615.60 g/mol
Exact Mass 615.17406074 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 5.23
H-Bond Acceptor 12
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-(7-Acetyloxy-18-hydroxy-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 + 0.7353 73.53%
Caco-2 - 0.8081 80.81%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6689 66.89%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8835 88.35%
OATP1B3 inhibitior + 0.8984 89.84%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5222 52.22%
BSEP inhibitior + 0.9565 95.65%
P-glycoprotein inhibitior + 0.8805 88.05%
P-glycoprotein substrate + 0.6810 68.10%
CYP3A4 substrate + 0.6691 66.91%
CYP2C9 substrate + 0.6124 61.24%
CYP2D6 substrate - 0.8641 86.41%
CYP3A4 inhibition - 0.7735 77.35%
CYP2C9 inhibition - 0.6388 63.88%
CYP2C19 inhibition - 0.7320 73.20%
CYP2D6 inhibition - 0.8483 84.83%
CYP1A2 inhibition + 0.5791 57.91%
CYP2C8 inhibition + 0.8434 84.34%
CYP inhibitory promiscuity - 0.6216 62.16%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5291 52.91%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9198 91.98%
Skin irritation - 0.8038 80.38%
Skin corrosion - 0.9472 94.72%
Ames mutagenesis - 0.5664 56.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7397 73.97%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8972 89.72%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.9384 93.84%
Acute Oral Toxicity (c) III 0.5360 53.60%
Estrogen receptor binding + 0.8508 85.08%
Androgen receptor binding + 0.7558 75.58%
Thyroid receptor binding + 0.5864 58.64%
Glucocorticoid receptor binding + 0.8087 80.87%
Aromatase binding + 0.5269 52.69%
PPAR gamma + 0.6579 65.79%
Honey bee toxicity - 0.7397 73.97%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5149 51.49%
Fish aquatic toxicity - 0.3626 36.26%

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 98.68% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.67% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.09% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.55% 94.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.25% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.12% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.03% 96.09%
CHEMBL5747 Q92793 CREB-binding protein 91.18% 95.12%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 90.52% 95.78%
CHEMBL2056 P21728 Dopamine D1 receptor 90.51% 91.00%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 90.26% 92.38%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 90.19% 95.53%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.21% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.71% 99.23%
CHEMBL4302 P08183 P-glycoprotein 1 88.43% 92.98%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.77% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.22% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.14% 99.17%
CHEMBL5905 Q04828 Aldo-keto reductase family 1 member C1 85.13% 91.79%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.75% 90.71%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.78% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.64% 95.89%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.21% 96.67%
CHEMBL340 P08684 Cytochrome P450 3A4 81.15% 91.19%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 80.95% 100.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.84% 95.64%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.23% 92.62%

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 102074099
LOTUS LTS0272601
wikiData Q105009178