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Acrimarine H

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 aa01aab9-b731-478b-ae9d-cc2c5e0668dd
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Acridines > Acridones
IUPAC Name 1,5-dihydroxy-3-methoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10-methylacridin-9-one
SMILES (Canonical) CC(=CC(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)C3=C(C=C4C(=C3O)C(=O)C5=C(N4C)C(=CC=C5)O)OC)C
SMILES (Isomeric) CC(=CC(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)C3=C(C=C4C(=C3O)C(=O)C5=C(N4C)C(=CC=C5)O)OC)C
InChI InChI=1S/C30H27NO7/c1-15(2)11-19(18-12-16-9-10-25(33)38-22(16)14-23(18)36-4)26-24(37-5)13-20-27(30(26)35)29(34)17-7-6-8-21(32)28(17)31(20)3/h6-14,19,32,35H,1-5H3
InChI Key LUTVFOXEXBZKQE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H27NO7
Molecular Weight 513.50 g/mol
Exact Mass 513.17875220 g/mol
Topological Polar Surface Area (TPSA) 106.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 5.32
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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132185-44-5
CHEBI:142252
DTXSID601106021
1,5-dihydroxy-3-methoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10-methylacridin-9-one
9(10H)-Acridinone, 1,5-dihydroxy-3-methoxy-2-[1-(7-methoxy-2-oxo-2H-1-benzopyran-6-yl)-3-methyl-2-butenyl]-10-methyl-

2D Structure

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2D Structure of Acrimarine H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8420 84.20%
Caco-2 - 0.6340 63.40%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.4524 45.24%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8669 86.69%
OATP1B3 inhibitior + 0.9154 91.54%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9702 97.02%
P-glycoprotein inhibitior + 0.8626 86.26%
P-glycoprotein substrate + 0.6927 69.27%
CYP3A4 substrate + 0.6823 68.23%
CYP2C9 substrate + 0.6387 63.87%
CYP2D6 substrate - 0.8788 87.88%
CYP3A4 inhibition - 0.8518 85.18%
CYP2C9 inhibition - 0.6574 65.74%
CYP2C19 inhibition + 0.6145 61.45%
CYP2D6 inhibition - 0.7808 78.08%
CYP1A2 inhibition + 0.6654 66.54%
CYP2C8 inhibition + 0.7211 72.11%
CYP inhibitory promiscuity - 0.6504 65.04%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Danger 0.5974 59.74%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.8534 85.34%
Skin irritation - 0.8276 82.76%
Skin corrosion - 0.9567 95.67%
Ames mutagenesis + 0.6130 61.30%
Human Ether-a-go-go-Related Gene inhibition + 0.7541 75.41%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5196 51.96%
skin sensitisation - 0.8892 88.92%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.8384 83.84%
Acute Oral Toxicity (c) III 0.7019 70.19%
Estrogen receptor binding + 0.8322 83.22%
Androgen receptor binding + 0.8451 84.51%
Thyroid receptor binding + 0.6146 61.46%
Glucocorticoid receptor binding + 0.8510 85.10%
Aromatase binding + 0.5930 59.30%
PPAR gamma + 0.8082 80.82%
Honey bee toxicity - 0.7920 79.20%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9347 93.47%

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
CHEMBL2581 P07339 Cathepsin D 98.58% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 98.23% 93.99%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.62% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.54% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.63% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.02% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.52% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.95% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 91.86% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.75% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.25% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.64% 99.17%
CHEMBL2535 P11166 Glucose transporter 88.15% 98.75%
CHEMBL1937 Q92769 Histone deacetylase 2 88.07% 94.75%
CHEMBL220 P22303 Acetylcholinesterase 88.02% 94.45%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 87.33% 80.78%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.22% 94.45%
CHEMBL1899 P46098 Serotonin 3a (5-HT3a) receptor 84.84% 100.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.55% 89.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.72% 90.71%
CHEMBL1255126 O15151 Protein Mdm4 83.35% 90.20%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 83.26% 92.08%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 83.11% 94.03%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 80.92% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.74% 93.10%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 80.58% 88.00%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 80.25% 95.39%

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 14702537
LOTUS LTS0055616
wikiData Q105157644