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12-(3,4-Dihydroxyphenyl)-7,21-dihydroxy-8,16,17,18-tetramethoxy-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 1415c96f-5352-4206-84fd-f7e8bcabaed6
Taxonomy Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles
IUPAC Name 12-(3,4-dihydroxyphenyl)-7,21-dihydroxy-8,16,17,18-tetramethoxy-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=C2C(=C1)C3=C(C(=O)O2)N4C(CC5=C(C(=C(C=C5C4=C3C6=CC(=C(C=C6)O)O)OC)OC)OC)O)O
SMILES (Isomeric) COC1=C(C=C2C(=C1)C3=C(C(=O)O2)N4C(CC5=C(C(=C(C=C5C4=C3C6=CC(=C(C=C6)O)O)OC)OC)OC)O)O
InChI InChI=1S/C29H25NO10/c1-36-20-9-15-19(11-18(20)33)40-29(35)26-24(15)23(12-5-6-16(31)17(32)7-12)25-13-8-21(37-2)28(39-4)27(38-3)14(13)10-22(34)30(25)26/h5-9,11,22,31-34H,10H2,1-4H3
InChI Key HMPXMTZZLLBPOA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H25NO10
Molecular Weight 547.50 g/mol
Exact Mass 547.14784599 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.28
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 12-(3,4-Dihydroxyphenyl)-7,21-dihydroxy-8,16,17,18-tetramethoxy-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 + 0.8307 83.07%
Caco-2 - 0.7143 71.43%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.4516 45.16%
OATP2B1 inhibitior - 0.7237 72.37%
OATP1B1 inhibitior + 0.9268 92.68%
OATP1B3 inhibitior + 0.9256 92.56%
MATE1 inhibitior - 0.6600 66.00%
OCT2 inhibitior - 0.8429 84.29%
BSEP inhibitior + 0.7823 78.23%
P-glycoprotein inhibitior + 0.8042 80.42%
P-glycoprotein substrate - 0.5152 51.52%
CYP3A4 substrate + 0.6630 66.30%
CYP2C9 substrate - 0.5932 59.32%
CYP2D6 substrate - 0.8340 83.40%
CYP3A4 inhibition - 0.8364 83.64%
CYP2C9 inhibition - 0.8455 84.55%
CYP2C19 inhibition - 0.8279 82.79%
CYP2D6 inhibition - 0.8728 87.28%
CYP1A2 inhibition - 0.6714 67.14%
CYP2C8 inhibition + 0.8289 82.89%
CYP inhibitory promiscuity - 0.7637 76.37%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4715 47.15%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9040 90.40%
Skin irritation - 0.8221 82.21%
Skin corrosion - 0.9485 94.85%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5750 57.50%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8884 88.84%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.9060 90.60%
Acute Oral Toxicity (c) III 0.5644 56.44%
Estrogen receptor binding + 0.8892 88.92%
Androgen receptor binding + 0.7085 70.85%
Thyroid receptor binding + 0.6209 62.09%
Glucocorticoid receptor binding + 0.8241 82.41%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7224 72.24%
Honey bee toxicity - 0.7017 70.17%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5051 50.51%
Fish aquatic toxicity - 0.5720 57.20%

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 99.19% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.64% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.59% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.31% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.39% 94.00%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 94.51% 95.53%
CHEMBL3438 Q05513 Protein kinase C zeta 93.02% 88.48%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.91% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.66% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.64% 95.56%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 90.72% 80.78%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.58% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.86% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.37% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 88.54% 91.49%
CHEMBL1907 P15144 Aminopeptidase N 88.10% 93.31%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.14% 90.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.42% 92.62%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.84% 95.56%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 85.31% 98.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.12% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.03% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.60% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.32% 96.77%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 83.40% 94.03%
CHEMBL2535 P11166 Glucose transporter 83.19% 98.75%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.16% 96.67%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.91% 95.78%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 81.51% 89.23%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 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 100967178
LOTUS LTS0126566
wikiData Q104402723