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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-octaene-7,18-diol

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 44dc6813-25ec-474c-ad80-ae8c29702553
Taxonomy Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles
IUPAC Name 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-octaene-7,18-diol
SMILES (Canonical) COC1=C(C=CC(=C1)C2=C3C4=CC(=C(C(=C4CCN3C5=C2C6=CC(=C(C=C6OC5)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)OC)O)OC)OC)O
InChI InChI=1S/C29H27NO8/c1-34-22-9-14(5-6-19(22)31)25-26-17-11-23(35-2)20(32)12-21(17)38-13-18(26)30-8-7-15-16(27(25)30)10-24(36-3)29(37-4)28(15)33/h5-6,9-12,31-33H,7-8,13H2,1-4H3
InChI Key LKFSAOOVLILNQV-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H27NO8
Molecular Weight 517.50 g/mol
Exact Mass 517.17366682 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 5.09
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 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-octaene-7,18-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8925 89.25%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6696 66.96%
OATP2B1 inhibitior - 0.8638 86.38%
OATP1B1 inhibitior + 0.9226 92.26%
OATP1B3 inhibitior + 0.9369 93.69%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.8476 84.76%
P-glycoprotein inhibitior + 0.8048 80.48%
P-glycoprotein substrate - 0.5853 58.53%
CYP3A4 substrate + 0.6134 61.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4528 45.28%
CYP3A4 inhibition - 0.5500 55.00%
CYP2C9 inhibition - 0.7639 76.39%
CYP2C19 inhibition - 0.6178 61.78%
CYP2D6 inhibition - 0.6841 68.41%
CYP1A2 inhibition - 0.5777 57.77%
CYP2C8 inhibition + 0.8117 81.17%
CYP inhibitory promiscuity + 0.7178 71.78%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6069 60.69%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.8692 86.92%
Skin irritation - 0.7965 79.65%
Skin corrosion - 0.9485 94.85%
Ames mutagenesis + 0.5718 57.18%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8752 87.52%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8883 88.83%
Acute Oral Toxicity (c) III 0.5313 53.13%
Estrogen receptor binding + 0.8898 88.98%
Androgen receptor binding + 0.6207 62.07%
Thyroid receptor binding + 0.6950 69.50%
Glucocorticoid receptor binding + 0.7927 79.27%
Aromatase binding + 0.6308 63.08%
PPAR gamma + 0.6918 69.18%
Honey bee toxicity - 0.8579 85.79%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.6351 63.51%
Fish aquatic toxicity - 0.4092 40.92%

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 97.64% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.08% 96.09%
CHEMBL5747 Q92793 CREB-binding protein 96.13% 95.12%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.40% 85.14%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.56% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.38% 86.33%
CHEMBL3438 Q05513 Protein kinase C zeta 93.62% 88.48%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.11% 92.94%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 92.82% 95.78%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.82% 99.15%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 92.44% 82.67%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 92.17% 95.53%
CHEMBL2581 P07339 Cathepsin D 91.63% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.59% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.39% 89.00%
CHEMBL5903 Q04771 Activin receptor type-1 89.59% 89.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.05% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.01% 95.56%
CHEMBL2056 P21728 Dopamine D1 receptor 86.83% 91.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.52% 95.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.31% 100.00%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 84.65% 98.11%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 84.60% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.20% 92.62%
CHEMBL4208 P20618 Proteasome component C5 83.89% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.52% 99.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.36% 96.77%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 80.88% 95.34%

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 44559526
LOTUS LTS0057872
wikiData Q105153041