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12-(3,4-Dihydroxyphenyl)-8,17-dihydroxy-7,16-dimethoxy-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 85a63743-7207-41b5-abed-9aae80577842
Taxonomy Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles
IUPAC Name 12-(3,4-dihydroxyphenyl)-8,17-dihydroxy-7,16-dimethoxy-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/C27H21NO8/c1-34-21-10-14-12(7-18(21)31)5-6-28-25(14)23(13-3-4-16(29)17(30)8-13)24-15-9-19(32)22(35-2)11-20(15)36-27(33)26(24)28/h3-4,7-11,29-32H,5-6H2,1-2H3
InChI Key PCWYFKMEMPTOQC-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C27H21NO8
Molecular Weight 487.50 g/mol
Exact Mass 487.12671663 g/mol
Topological Polar Surface Area (TPSA) 131.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.48
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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BDBM50634015

2D Structure

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2D Structure of 12-(3,4-Dihydroxyphenyl)-8,17-dihydroxy-7,16-dimethoxy-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 - 0.4934 49.34%
Caco-2 - 0.6844 68.44%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.6839 68.39%
OATP2B1 inhibitior - 0.7142 71.42%
OATP1B1 inhibitior + 0.9219 92.19%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior - 0.6600 66.00%
OCT2 inhibitior - 0.6929 69.29%
BSEP inhibitior + 0.6738 67.38%
P-glycoprotein inhibitior + 0.7300 73.00%
P-glycoprotein substrate + 0.5868 58.68%
CYP3A4 substrate + 0.6426 64.26%
CYP2C9 substrate - 0.5932 59.32%
CYP2D6 substrate - 0.8340 83.40%
CYP3A4 inhibition - 0.8052 80.52%
CYP2C9 inhibition - 0.7198 71.98%
CYP2C19 inhibition - 0.6233 62.33%
CYP2D6 inhibition - 0.6977 69.77%
CYP1A2 inhibition + 0.5858 58.58%
CYP2C8 inhibition + 0.7108 71.08%
CYP inhibitory promiscuity + 0.5559 55.59%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5752 57.52%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.8658 86.58%
Skin irritation - 0.8029 80.29%
Skin corrosion - 0.9448 94.48%
Ames mutagenesis + 0.5736 57.36%
Human Ether-a-go-go-Related Gene inhibition - 0.6111 61.11%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.8741 87.41%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.9297 92.97%
Acute Oral Toxicity (c) III 0.5334 53.34%
Estrogen receptor binding + 0.8621 86.21%
Androgen receptor binding + 0.7710 77.10%
Thyroid receptor binding + 0.5698 56.98%
Glucocorticoid receptor binding + 0.8261 82.61%
Aromatase binding + 0.5236 52.36%
PPAR gamma + 0.8224 82.24%
Honey bee toxicity - 0.7532 75.32%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5249 52.49%
Fish aquatic toxicity - 0.4272 42.72%

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 99.02% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.45% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.16% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.78% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.76% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.97% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 94.85% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.83% 95.56%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 92.71% 95.53%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.48% 96.09%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 90.56% 80.78%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.04% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.79% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.60% 92.94%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.22% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.93% 95.89%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.18% 95.78%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.62% 96.21%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.37% 96.67%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 84.22% 96.25%
CHEMBL2056 P21728 Dopamine D1 receptor 81.98% 91.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 81.80% 93.65%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.74% 96.77%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 81.69% 98.11%
CHEMBL4208 P20618 Proteasome component C5 81.54% 90.00%
CHEMBL3706 P78536 ADAM17 80.47% 90.71%
CHEMBL5747 Q92793 CREB-binding protein 80.15% 95.12%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.03% 92.62%

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 10505131
LOTUS LTS0222274
wikiData Q105206129