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7-Hydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one

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 ae263eb0-cd25-4e27-80a1-8916a773719b
Taxonomy Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles
IUPAC Name 7-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H25NO8/c1-34-20-6-5-15(9-18(20)31)25-26-17-12-22(35-2)19(32)13-21(17)38-29(33)28(26)30-8-7-14-10-23(36-3)24(37-4)11-16(14)27(25)30/h5-6,9-13,31-32H,7-8H2,1-4H3
InChI Key HYDFDNICTCTSSW-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C29H25NO8
Molecular Weight 515.50 g/mol
Exact Mass 515.15801676 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 5.08
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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NSC714345
NSC-714345

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7961 79.61%
Caco-2 - 0.6768 67.68%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.6808 68.08%
OATP2B1 inhibitior - 0.8627 86.27%
OATP1B1 inhibitior + 0.9191 91.91%
OATP1B3 inhibitior + 0.9085 90.85%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.6429 64.29%
BSEP inhibitior + 0.9175 91.75%
P-glycoprotein inhibitior + 0.8667 86.67%
P-glycoprotein substrate + 0.5981 59.81%
CYP3A4 substrate + 0.6501 65.01%
CYP2C9 substrate - 0.5815 58.15%
CYP2D6 substrate - 0.8286 82.86%
CYP3A4 inhibition - 0.6881 68.81%
CYP2C9 inhibition - 0.6269 62.69%
CYP2C19 inhibition - 0.5559 55.59%
CYP2D6 inhibition - 0.7635 76.35%
CYP1A2 inhibition - 0.5236 52.36%
CYP2C8 inhibition + 0.7281 72.81%
CYP inhibitory promiscuity + 0.6511 65.11%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5302 53.02%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9110 91.10%
Skin irritation - 0.8209 82.09%
Skin corrosion - 0.9536 95.36%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6510 65.10%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8925 89.25%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.9378 93.78%
Acute Oral Toxicity (c) III 0.5687 56.87%
Estrogen receptor binding + 0.8841 88.41%
Androgen receptor binding + 0.7319 73.19%
Thyroid receptor binding + 0.6099 60.99%
Glucocorticoid receptor binding + 0.8475 84.75%
Aromatase binding + 0.5349 53.49%
PPAR gamma + 0.7701 77.01%
Honey bee toxicity - 0.7852 78.52%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5149 51.49%
Fish aquatic toxicity - 0.4919 49.19%

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 98.48% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.68% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.17% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.55% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.41% 85.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.34% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.30% 86.33%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 94.68% 95.53%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.57% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.77% 96.09%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 89.42% 95.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.31% 95.89%
CHEMBL2056 P21728 Dopamine D1 receptor 88.02% 91.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.93% 93.03%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 87.71% 93.65%
CHEMBL1951 P21397 Monoamine oxidase A 87.50% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.22% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.06% 90.71%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.16% 96.21%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 85.00% 96.67%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 84.62% 90.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.46% 93.99%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 83.44% 92.38%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.25% 99.15%
CHEMBL2535 P11166 Glucose transporter 82.52% 98.75%
CHEMBL5747 Q92793 CREB-binding protein 82.51% 95.12%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.91% 92.62%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 80.97% 80.78%
CHEMBL4393 P39900 Matrix metalloproteinase 12 80.94% 92.22%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 80.59% 96.00%

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 5353707
LOTUS LTS0240714
wikiData Q105035251