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(7S)-15-hydroxy-2,7,19,19-tetramethyl-7-[(E)-2-(1,3,5-trihydroxy-10-methyl-9-oxoacridin-4-yl)ethenyl]-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 2a29c336-d216-4746-9989-21a90d147754
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Acridines > Acridones
IUPAC Name (7S)-15-hydroxy-2,7,19,19-tetramethyl-7-[(E)-2-(1,3,5-trihydroxy-10-methyl-9-oxoacridin-4-yl)ethenyl]-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=C7C(=C(C=C6O)O)C(=O)C8=C(N7C)C(=CC=C8)O)C)O)C
SMILES (Isomeric) C[C@@]1(COC2=C(O1)C=CC3=C2N(C4=C(C3=O)C(=CC5=C4C=CC(O5)(C)C)O)C)/C=C/C6=C7C(=C(C=C6O)O)C(=O)C8=C(N7C)C(=CC=C8)O
InChI InChI=1S/C38H32N2O9/c1-37(2)13-11-19-27(48-37)16-25(44)29-32(19)40(5)33-21(35(29)46)9-10-26-36(33)47-17-38(3,49-26)14-12-18-23(42)15-24(43)28-31(18)39(4)30-20(34(28)45)7-6-8-22(30)41/h6-16,41-44H,17H2,1-5H3/b14-12+/t38-/m0/s1
InChI Key PAUHEDRJXMTAAA-ZSIWLPEDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H32N2O9
Molecular Weight 660.70 g/mol
Exact Mass 660.21078060 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 7.00
Atomic LogP (AlogP) 5.95
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (7S)-15-hydroxy-2,7,19,19-tetramethyl-7-[(E)-2-(1,3,5-trihydroxy-10-methyl-9-oxoacridin-4-yl)ethenyl]-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 + 0.6845 68.45%
Caco-2 - 0.8243 82.43%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Nucleus 0.4109 41.09%
OATP2B1 inhibitior + 0.5791 57.91%
OATP1B1 inhibitior + 0.8868 88.68%
OATP1B3 inhibitior + 0.9334 93.34%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9777 97.77%
P-glycoprotein inhibitior + 0.8324 83.24%
P-glycoprotein substrate + 0.6831 68.31%
CYP3A4 substrate + 0.7056 70.56%
CYP2C9 substrate - 0.7979 79.79%
CYP2D6 substrate - 0.8541 85.41%
CYP3A4 inhibition - 0.8239 82.39%
CYP2C9 inhibition - 0.8041 80.41%
CYP2C19 inhibition - 0.7080 70.80%
CYP2D6 inhibition - 0.8224 82.24%
CYP1A2 inhibition + 0.6636 66.36%
CYP2C8 inhibition + 0.6607 66.07%
CYP inhibitory promiscuity - 0.8142 81.42%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4472 44.72%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.8843 88.43%
Skin irritation - 0.8231 82.31%
Skin corrosion - 0.9396 93.96%
Ames mutagenesis + 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6971 69.71%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5552 55.52%
skin sensitisation - 0.8616 86.16%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6193 61.93%
Acute Oral Toxicity (c) III 0.7079 70.79%
Estrogen receptor binding + 0.8030 80.30%
Androgen receptor binding + 0.7944 79.44%
Thyroid receptor binding + 0.6525 65.25%
Glucocorticoid receptor binding + 0.7893 78.93%
Aromatase binding + 0.6913 69.13%
PPAR gamma + 0.7121 71.21%
Honey bee toxicity - 0.7910 79.10%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.7426 74.26%

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 98.86% 95.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 98.28% 93.99%
CHEMBL2581 P07339 Cathepsin D 98.26% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.88% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.69% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 97.33% 89.63%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.49% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.59% 96.77%
CHEMBL1951 P21397 Monoamine oxidase A 94.31% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.35% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 92.32% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.56% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 90.38% 94.73%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.93% 93.40%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.07% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.96% 94.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.27% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.17% 99.15%
CHEMBL3384 Q16512 Protein kinase N1 80.74% 80.71%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.30% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.20% 95.89%
CHEMBL2535 P11166 Glucose transporter 80.05% 98.75%

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 163008844
LOTUS LTS0151631
wikiData Q105204814