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7,18-Dihydroxy-12-(4-hydroxy-3-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 38c3cf0a-30bd-4f48-807a-fc8d4d076080
Taxonomy Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles
IUPAC Name 7,18-dihydroxy-12-(4-hydroxy-3-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) COC1=C(C=CC(=C1)C2=C3C4=CC(=C(C(=C4CCN3C5=C2C6=CC(=C(C=C6OC5=O)O)OC)O)OC)OC)O
SMILES (Isomeric) COC1=C(C=CC(=C1)C2=C3C4=CC(=C(C(=C4CCN3C5=C2C6=CC(=C(C=C6OC5=O)O)OC)O)OC)OC)O
InChI InChI=1S/C29H25NO9/c1-35-20-9-13(5-6-17(20)31)23-24-16-11-21(36-2)18(32)12-19(16)39-29(34)26(24)30-8-7-14-15(25(23)30)10-22(37-3)28(38-4)27(14)33/h5-6,9-12,31-33H,7-8H2,1-4H3
InChI Key CVWRVFSYXZNUEG-UHFFFAOYSA-N
Popularity 11 references in papers

Physical and Chemical Properties

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Molecular Formula C29H25NO9
Molecular Weight 531.50 g/mol
Exact Mass 531.15293138 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.79
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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SCHEMBL13595363

2D Structure

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2D Structure of 7,18-Dihydroxy-12-(4-hydroxy-3-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 + 0.6985 69.85%
Caco-2 - 0.6258 62.58%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6526 65.26%
OATP2B1 inhibitior - 0.8644 86.44%
OATP1B1 inhibitior + 0.9112 91.12%
OATP1B3 inhibitior + 0.9081 90.81%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.6179 61.79%
BSEP inhibitior + 0.8470 84.70%
P-glycoprotein inhibitior + 0.8213 82.13%
P-glycoprotein substrate - 0.5282 52.82%
CYP3A4 substrate + 0.6480 64.80%
CYP2C9 substrate - 0.5815 58.15%
CYP2D6 substrate - 0.8286 82.86%
CYP3A4 inhibition - 0.7161 71.61%
CYP2C9 inhibition - 0.6278 62.78%
CYP2C19 inhibition - 0.6220 62.20%
CYP2D6 inhibition - 0.7137 71.37%
CYP1A2 inhibition - 0.5094 50.94%
CYP2C8 inhibition + 0.8288 82.88%
CYP inhibitory promiscuity + 0.6100 61.00%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5463 54.63%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.8989 89.89%
Skin irritation - 0.8052 80.52%
Skin corrosion - 0.9483 94.83%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5932 59.32%
Micronuclear + 0.6900 69.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8873 88.73%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.9628 96.28%
Acute Oral Toxicity (c) III 0.4750 47.50%
Estrogen receptor binding + 0.8765 87.65%
Androgen receptor binding + 0.7321 73.21%
Thyroid receptor binding + 0.6193 61.93%
Glucocorticoid receptor binding + 0.8287 82.87%
Aromatase binding + 0.5328 53.28%
PPAR gamma + 0.6860 68.60%
Honey bee toxicity - 0.8066 80.66%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5049 50.49%
Fish aquatic toxicity - 0.4361 43.61%

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 99.15% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.88% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.84% 89.00%
CHEMBL2581 P07339 Cathepsin D 97.23% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.58% 85.14%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 95.31% 95.53%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.31% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.88% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.69% 99.15%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 90.76% 98.11%
CHEMBL5747 Q92793 CREB-binding protein 89.56% 95.12%
CHEMBL3438 Q05513 Protein kinase C zeta 89.26% 88.48%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.97% 96.09%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 87.79% 95.78%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.72% 99.23%
CHEMBL2056 P21728 Dopamine D1 receptor 87.59% 91.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.32% 96.77%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.70% 90.71%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 86.42% 93.65%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.25% 94.45%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 86.13% 80.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.82% 95.89%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 85.33% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.74% 92.62%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 83.33% 95.34%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.11% 96.67%
CHEMBL4208 P20618 Proteasome component C5 82.57% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.78% 99.17%
CHEMBL5905 Q04828 Aldo-keto reductase family 1 member C1 81.31% 91.79%
CHEMBL4302 P08183 P-glycoprotein 1 80.47% 92.98%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.43% 82.38%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 9958686
LOTUS LTS0210904
wikiData Q104971053