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7-[2-(1,5-Dihydroxy-3-methoxy-10-methyl-9-oxoacridin-4-yl)ethenyl]-15-hydroxy-2,7,19,19-tetramethyl-5,8,18-trioxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17(22),20-heptaen-13-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 b9b24b58-056f-4629-9a7f-34c956244539
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Acridines > Acridones
IUPAC Name 7-[2-(1,5-dihydroxy-3-methoxy-10-methyl-9-oxoacridin-4-yl)ethenyl]-15-hydroxy-2,7,19,19-tetramethyl-5,8,18-trioxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17(22),20-heptaen-13-one
SMILES (Canonical) CC1(C=CC2=C(O1)C=C(C3=C2N(C4=C(C3=O)C=CC5=C4OCC(O5)(C)C=CC6=C(C=C(C7=C6N(C8=C(C7=O)C=CC=C8O)C)O)OC)C)O)C
SMILES (Isomeric) CC1(C=CC2=C(O1)C=C(C3=C2N(C4=C(C3=O)C=CC5=C4OCC(O5)(C)C=CC6=C(C=C(C7=C6N(C8=C(C7=O)C=CC=C8O)C)O)OC)C)O)C
InChI InChI=1S/C39H34N2O9/c1-38(2)14-12-20-28(49-38)17-25(44)30-33(20)41(5)34-22(36(30)46)10-11-26-37(34)48-18-39(3,50-26)15-13-19-27(47-6)16-24(43)29-32(19)40(4)31-21(35(29)45)8-7-9-23(31)42/h7-17,42-44H,18H2,1-6H3
InChI Key VULQLTOYHNVASU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H34N2O9
Molecular Weight 674.70 g/mol
Exact Mass 674.22643067 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 7.30
Atomic LogP (AlogP) 6.25
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[2-(1,5-Dihydroxy-3-methoxy-10-methyl-9-oxoacridin-4-yl)ethenyl]-15-hydroxy-2,7,19,19-tetramethyl-5,8,18-trioxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17(22),20-heptaen-13-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7665 76.65%
Caco-2 - 0.8251 82.51%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.5073 50.73%
OATP2B1 inhibitior + 0.5789 57.89%
OATP1B1 inhibitior + 0.8846 88.46%
OATP1B3 inhibitior + 0.9278 92.78%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9781 97.81%
P-glycoprotein inhibitior + 0.8463 84.63%
P-glycoprotein substrate + 0.6948 69.48%
CYP3A4 substrate + 0.7226 72.26%
CYP2C9 substrate - 0.7979 79.79%
CYP2D6 substrate - 0.8541 85.41%
CYP3A4 inhibition - 0.7635 76.35%
CYP2C9 inhibition - 0.8002 80.02%
CYP2C19 inhibition - 0.7002 70.02%
CYP2D6 inhibition - 0.7932 79.32%
CYP1A2 inhibition + 0.6217 62.17%
CYP2C8 inhibition + 0.7256 72.56%
CYP inhibitory promiscuity - 0.7590 75.90%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4020 40.20%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8872 88.72%
Skin irritation - 0.8360 83.60%
Skin corrosion - 0.9459 94.59%
Ames mutagenesis + 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6980 69.80%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8752 87.52%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.5910 59.10%
Acute Oral Toxicity (c) III 0.7073 70.73%
Estrogen receptor binding + 0.7919 79.19%
Androgen receptor binding + 0.7718 77.18%
Thyroid receptor binding + 0.6479 64.79%
Glucocorticoid receptor binding + 0.7936 79.36%
Aromatase binding + 0.6981 69.81%
PPAR gamma + 0.7234 72.34%
Honey bee toxicity - 0.7357 73.57%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6900 69.00%
Fish aquatic toxicity + 0.8100 81.00%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 99.24% 95.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 99.06% 93.99%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.25% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.58% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.45% 89.00%
CHEMBL2581 P07339 Cathepsin D 97.28% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 97.19% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.31% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.74% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.11% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 95.06% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.19% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.69% 85.14%
CHEMBL2535 P11166 Glucose transporter 90.51% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.25% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.57% 97.14%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.33% 89.62%
CHEMBL3401 O75469 Pregnane X receptor 85.23% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.55% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.03% 99.15%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.93% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.88% 92.62%
CHEMBL1951 P21397 Monoamine oxidase A 83.33% 91.49%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.02% 96.00%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 81.55% 80.78%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 80.90% 100.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.79% 93.40%

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.
Glycosmis parviflora

Cross-Links

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PubChem 85184265
LOTUS LTS0027519
wikiData Q105297296