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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),5,7,9,12,14,16,18,20-nonaen-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 81eef3b9-6ff8-443d-998b-aa86bc45e80e
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),5,7,9,12,14,16,18,20-nonaen-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H23NO9/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/h5-12,31-33H,1-4H3
InChI Key NTKJJSXQSXRFMC-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C29H23NO9
Molecular Weight 529.50 g/mol
Exact Mass 529.13728131 g/mol
Topological Polar Surface Area (TPSA) 128.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 5.17
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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SCHEMBL14106878

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),5,7,9,12,14,16,18,20-nonaen-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 + 0.8905 89.05%
Caco-2 - 0.5847 58.47%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.5911 59.11%
OATP2B1 inhibitior - 0.8614 86.14%
OATP1B1 inhibitior + 0.9243 92.43%
OATP1B3 inhibitior + 0.8773 87.73%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7244 72.44%
P-glycoprotein inhibitior + 0.8126 81.26%
P-glycoprotein substrate - 0.6876 68.76%
CYP3A4 substrate + 0.5994 59.94%
CYP2C9 substrate - 0.8283 82.83%
CYP2D6 substrate - 0.8330 83.30%
CYP3A4 inhibition - 0.6930 69.30%
CYP2C9 inhibition - 0.7712 77.12%
CYP2C19 inhibition + 0.6107 61.07%
CYP2D6 inhibition - 0.7646 76.46%
CYP1A2 inhibition + 0.6737 67.37%
CYP2C8 inhibition + 0.8179 81.79%
CYP inhibitory promiscuity + 0.7027 70.27%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.3898 38.98%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.8769 87.69%
Skin irritation - 0.8375 83.75%
Skin corrosion - 0.9641 96.41%
Ames mutagenesis - 0.5637 56.37%
Human Ether-a-go-go-Related Gene inhibition - 0.7398 73.98%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.9115 91.15%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.9475 94.75%
Acute Oral Toxicity (c) III 0.5162 51.62%
Estrogen receptor binding + 0.8512 85.12%
Androgen receptor binding + 0.7822 78.22%
Thyroid receptor binding + 0.6387 63.87%
Glucocorticoid receptor binding + 0.8514 85.14%
Aromatase binding - 0.5101 51.01%
PPAR gamma + 0.6444 64.44%
Honey bee toxicity - 0.8348 83.48%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5451 54.51%
Fish aquatic toxicity + 0.7483 74.83%

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 98.63% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.48% 94.00%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 97.20% 98.11%
CHEMBL2581 P07339 Cathepsin D 96.63% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.16% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.91% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.88% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.66% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.04% 94.45%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 89.84% 80.78%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 88.43% 95.53%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.98% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.66% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.45% 95.56%
CHEMBL3438 Q05513 Protein kinase C zeta 85.36% 88.48%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 84.02% 93.65%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 83.98% 93.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.73% 99.23%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.06% 86.92%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.68% 93.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.58% 96.09%

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 9871626
LOTUS LTS0170443
wikiData Q105185481