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4,11-Dihydroxy-12-(11-hydroxy-10-oxo-8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,8,11,13(17),14-octaen-12-yl)-8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,8,11,13(17),14-octaen-10-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 b9f60036-4be0-41a2-9bba-c54f0759b656
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Acridines
IUPAC Name 4,11-dihydroxy-12-(11-hydroxy-10-oxo-8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,8,11,13(17),14-octaen-12-yl)-8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,8,11,13(17),14-octaen-10-one
SMILES (Canonical) C1=CC=C2C(=C1)C3=NC=CC4=C3C(=N2)C(=O)C(=C4C5=C(C(=O)C6=NC7=C(C=C(C=C7)O)C8=NC=CC5=C86)O)O
SMILES (Isomeric) C1=CC=C2C(=C1)C3=NC=CC4=C3C(=N2)C(=O)C(=C4C5=C(C(=O)C6=NC7=C(C=C(C=C7)O)C8=NC=CC5=C86)O)O
InChI InChI=1S/C30H14N4O5/c35-12-5-6-18-16(11-12)24-22-15(8-10-32-24)20(28(37)30(39)26(22)34-18)19-14-7-9-31-23-13-3-1-2-4-17(13)33-25(21(14)23)29(38)27(19)36/h1-11,35-37H
InChI Key FNJFKZRQGGFNPC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H14N4O5
Molecular Weight 510.50 g/mol
Exact Mass 510.09641956 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 5.22
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4,11-Dihydroxy-12-(11-hydroxy-10-oxo-8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,8,11,13(17),14-octaen-12-yl)-8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,8,11,13(17),14-octaen-10-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9855 98.55%
Caco-2 - 0.9107 91.07%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.6552 65.52%
OATP2B1 inhibitior + 0.5777 57.77%
OATP1B1 inhibitior + 0.8999 89.99%
OATP1B3 inhibitior + 0.9408 94.08%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9069 90.69%
P-glycoprotein inhibitior - 0.5293 52.93%
P-glycoprotein substrate - 0.8132 81.32%
CYP3A4 substrate + 0.5646 56.46%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8651 86.51%
CYP3A4 inhibition - 0.6672 66.72%
CYP2C9 inhibition + 0.7844 78.44%
CYP2C19 inhibition + 0.5236 52.36%
CYP2D6 inhibition - 0.8586 85.86%
CYP1A2 inhibition + 0.6513 65.13%
CYP2C8 inhibition + 0.7437 74.37%
CYP inhibitory promiscuity + 0.6413 64.13%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6380 63.80%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.7120 71.20%
Skin irritation - 0.8072 80.72%
Skin corrosion - 0.9585 95.85%
Ames mutagenesis + 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6460 64.60%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.5663 56.63%
skin sensitisation - 0.8735 87.35%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.6025 60.25%
Acute Oral Toxicity (c) III 0.4868 48.68%
Estrogen receptor binding + 0.8128 81.28%
Androgen receptor binding + 0.8951 89.51%
Thyroid receptor binding + 0.5241 52.41%
Glucocorticoid receptor binding + 0.6700 67.00%
Aromatase binding + 0.6000 60.00%
PPAR gamma + 0.7229 72.29%
Honey bee toxicity - 0.8723 87.23%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8304 83.04%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.32% 85.14%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 97.53% 83.57%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.49% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.13% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.25% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.21% 99.23%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 94.17% 93.10%
CHEMBL2581 P07339 Cathepsin D 93.64% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.04% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.88% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.99% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.90% 86.33%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.94% 94.62%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 88.92% 91.71%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 88.37% 92.67%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 87.57% 96.47%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.53% 95.83%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 86.45% 96.67%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.78% 97.33%
CHEMBL1781 P11387 DNA topoisomerase I 85.30% 97.00%
CHEMBL2535 P11166 Glucose transporter 84.18% 98.75%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 83.03% 88.00%
CHEMBL1937 Q92769 Histone deacetylase 2 81.92% 94.75%
CHEMBL3401 O75469 Pregnane X receptor 81.47% 94.73%
CHEMBL3524 P56524 Histone deacetylase 4 80.34% 92.97%

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 136908889
LOTUS LTS0273985
wikiData Q104998328