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Neoacrimarine K

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 a859a98e-ca66-4844-b44e-7adaabcc20c7
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Acridines > Acridones
IUPAC Name 1-hydroxy-4-[8-(2-hydroxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl]-3,5,6-trimethoxy-10-methylacridin-9-one
SMILES (Canonical) CC(C)(C1C(C2=C(O1)C=CC3=C2OC(=O)C=C3)C4=C(C=C(C5=C4N(C6=C(C5=O)C=CC(=C6OC)OC)C)O)OC)O
SMILES (Isomeric) CC(C)(C1C(C2=C(O1)C=CC3=C2OC(=O)C=C3)C4=C(C=C(C5=C4N(C6=C(C5=O)C=CC(=C6OC)OC)C)O)OC)O
InChI InChI=1S/C31H29NO9/c1-31(2,36)30-24(23-17(40-30)10-7-14-8-12-20(34)41-28(14)23)22-19(38-5)13-16(33)21-26(22)32(3)25-15(27(21)35)9-11-18(37-4)29(25)39-6/h7-13,24,30,33,36H,1-6H3
InChI Key XRRKNHPPSZSNHE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H29NO9
Molecular Weight 559.60 g/mol
Exact Mass 559.18423150 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.19
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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Neoacrimarine-K
CHEBI:169203
1-hydroxy-4-[8-(2-hydroxypropan-2-yl)-2-oxo-8,9-dihydrouro[2,3-h]chromen-9-yl]-3,5,6-trimethoxy-10-methylacridin-9-one

2D Structure

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2D Structure of Neoacrimarine K

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7151 71.51%
Caco-2 - 0.6846 68.46%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6189 61.89%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8961 89.61%
OATP1B3 inhibitior + 0.9034 90.34%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9006 90.06%
P-glycoprotein inhibitior + 0.8371 83.71%
P-glycoprotein substrate + 0.5653 56.53%
CYP3A4 substrate + 0.6487 64.87%
CYP2C9 substrate + 0.6339 63.39%
CYP2D6 substrate - 0.8770 87.70%
CYP3A4 inhibition - 0.7641 76.41%
CYP2C9 inhibition - 0.6026 60.26%
CYP2C19 inhibition + 0.5359 53.59%
CYP2D6 inhibition - 0.8545 85.45%
CYP1A2 inhibition + 0.5653 56.53%
CYP2C8 inhibition + 0.6595 65.95%
CYP inhibitory promiscuity - 0.6046 60.46%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Danger 0.4370 43.70%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.8725 87.25%
Skin irritation - 0.8438 84.38%
Skin corrosion - 0.9509 95.09%
Ames mutagenesis + 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7512 75.12%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8987 89.87%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.8642 86.42%
Acute Oral Toxicity (c) III 0.6902 69.02%
Estrogen receptor binding + 0.7866 78.66%
Androgen receptor binding + 0.7862 78.62%
Thyroid receptor binding + 0.6648 66.48%
Glucocorticoid receptor binding + 0.8720 87.20%
Aromatase binding + 0.6052 60.52%
PPAR gamma + 0.7325 73.25%
Honey bee toxicity - 0.8255 82.55%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.8644 86.44%

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
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.10% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.76% 95.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.38% 93.99%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.32% 85.14%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 94.13% 89.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.93% 99.23%
CHEMBL2581 P07339 Cathepsin D 93.89% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.42% 89.00%
CHEMBL2535 P11166 Glucose transporter 91.99% 98.75%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 91.73% 80.78%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 90.37% 93.65%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 89.75% 95.78%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.52% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.87% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.81% 97.25%
CHEMBL1951 P21397 Monoamine oxidase A 86.12% 91.49%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.07% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.28% 99.17%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.20% 97.33%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 82.81% 98.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.78% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 82.50% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.16% 96.09%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 81.02% 92.38%
CHEMBL217 P14416 Dopamine D2 receptor 80.28% 95.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.03% 99.15%

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.
Citrus × aurantium

Cross-Links

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PubChem 10626660
LOTUS LTS0011124
wikiData Q105340701