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Neoacrimarine E

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 bbd25be0-7083-4d01-9673-766d924c284f
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Acridines > Acridones
IUPAC Name 1-hydroxy-4-[5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-3,5,6-trimethoxy-10H-acridin-9-one
SMILES (Canonical) CC1(CC(C2=C(O1)C(=C3C(=C2O)C=CC(=O)O3)C(C)(C)C=C)C4=C(C=C(C5=C4NC6=C(C5=O)C=CC(=C6OC)OC)O)OC)C
SMILES (Isomeric) CC1(CC(C2=C(O1)C(=C3C(=C2O)C=CC(=O)O3)C(C)(C)C=C)C4=C(C=C(C5=C4NC6=C(C5=O)C=CC(=C6OC)OC)O)OC)C
InChI InChI=1S/C35H35NO9/c1-9-34(2,3)26-31-17(11-13-22(38)44-31)30(40)24-18(15-35(4,5)45-33(24)26)23-21(42-7)14-19(37)25-28(23)36-27-16(29(25)39)10-12-20(41-6)32(27)43-8/h9-14,18,37,40H,1,15H2,2-8H3,(H,36,39)
InChI Key XFTQVQSYVLDGDM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H35NO9
Molecular Weight 613.70 g/mol
Exact Mass 613.23118169 g/mol
Topological Polar Surface Area (TPSA) 133.00 Ų
XlogP 7.10
Atomic LogP (AlogP) 6.38
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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158182-13-9
(-)-Neoacrimarine-E
CHEBI:185230
DTXSID101099451
1-Hydroxy-4-[5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-2H,3H,4H,8H-pyrano[3,2-g]chromen-4-yl]-3,5,6-trimethoxy-9,10-dihydroacridin-9-one
1-hydroxy-4-[5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-3,5,6-trimethoxy-10H-acridin-9-one
9(10H)-Acridinone, 4-[10-(1,1-dimethyl-2-propenyl)-7,8-dihydro-5-hydroxy-8,8-dimethyl-2-oxo-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-yl]-1-hydroxy-3,5,6-trimethoxy-, (-)-

2D Structure

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2D Structure of Neoacrimarine E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8073 80.73%
Caco-2 - 0.7795 77.95%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.4194 41.94%
OATP2B1 inhibitior - 0.7191 71.91%
OATP1B1 inhibitior + 0.8792 87.92%
OATP1B3 inhibitior + 0.9327 93.27%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9770 97.70%
P-glycoprotein inhibitior + 0.8687 86.87%
P-glycoprotein substrate + 0.6420 64.20%
CYP3A4 substrate + 0.7031 70.31%
CYP2C9 substrate + 0.6616 66.16%
CYP2D6 substrate - 0.8538 85.38%
CYP3A4 inhibition - 0.6210 62.10%
CYP2C9 inhibition - 0.7455 74.55%
CYP2C19 inhibition - 0.6921 69.21%
CYP2D6 inhibition - 0.8075 80.75%
CYP1A2 inhibition - 0.7084 70.84%
CYP2C8 inhibition + 0.7825 78.25%
CYP inhibitory promiscuity - 0.5341 53.41%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Danger 0.4260 42.60%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.8707 87.07%
Skin irritation - 0.8217 82.17%
Skin corrosion - 0.9300 93.00%
Ames mutagenesis + 0.5736 57.36%
Human Ether-a-go-go-Related Gene inhibition + 0.7392 73.92%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.6079 60.79%
skin sensitisation - 0.8547 85.47%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.9069 90.69%
Acute Oral Toxicity (c) III 0.5864 58.64%
Estrogen receptor binding + 0.7786 77.86%
Androgen receptor binding + 0.8293 82.93%
Thyroid receptor binding + 0.6321 63.21%
Glucocorticoid receptor binding + 0.8209 82.09%
Aromatase binding + 0.7142 71.42%
PPAR gamma + 0.6835 68.35%
Honey bee toxicity - 0.6773 67.73%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9315 93.15%

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 99.22% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 98.79% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.51% 94.45%
CHEMBL3192 Q9BY41 Histone deacetylase 8 98.08% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.61% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.29% 97.25%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.42% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.18% 89.00%
CHEMBL2581 P07339 Cathepsin D 93.68% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.60% 96.09%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 92.50% 92.68%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.37% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.91% 97.14%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 89.89% 89.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.88% 99.23%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.82% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.24% 97.09%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 87.55% 98.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.43% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.53% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.78% 96.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.99% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.75% 92.62%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.55% 97.28%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.13% 100.00%
CHEMBL4208 P20618 Proteasome component C5 80.41% 90.00%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.33% 98.00%

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 102149716
LOTUS LTS0046975
wikiData Q105327293