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4',9',10-trihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-7'-methoxy-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxamide

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 8f210fcc-a0f1-474a-970d-0c7a40a5b3ee
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes
IUPAC Name 4',9',10-trihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-7'-methoxy-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxamide
SMILES (Canonical) COC1=CC(=O)C2=C(C1=O)C(=C3C(=C2O)CC4(O3)CCC5=C(O4)C(=C6C(=C5)C=C(OC6=O)C(=O)NC7=C(CCC7=O)O)O)O
SMILES (Isomeric) COC1=CC(=O)C2=C(C1=O)C(=C3C(=C2O)CC4(O3)CCC5=C(O4)C(=C6C(=C5)C=C(OC6=O)C(=O)NC7=C(CCC7=O)O)O)O
InChI InChI=1S/C30H21NO13/c1-41-16-8-15(34)19-20(23(16)36)25(38)27-12(22(19)35)9-30(44-27)5-4-10-6-11-7-17(28(39)31-21-13(32)2-3-14(21)33)42-29(40)18(11)24(37)26(10)43-30/h6-8,32,35,37-38H,2-5,9H2,1H3,(H,31,39)
InChI Key SVUGCIHLYMYXQP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H21NO13
Molecular Weight 603.50 g/mol
Exact Mass 603.10128972 g/mol
Topological Polar Surface Area (TPSA) 215.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 2.34
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4',9',10-trihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-7'-methoxy-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6728 67.28%
Caco-2 - 0.8624 86.24%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7326 73.26%
OATP2B1 inhibitior - 0.5702 57.02%
OATP1B1 inhibitior + 0.8594 85.94%
OATP1B3 inhibitior + 0.9476 94.76%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8643 86.43%
BSEP inhibitior - 0.6049 60.49%
P-glycoprotein inhibitior + 0.7219 72.19%
P-glycoprotein substrate + 0.6109 61.09%
CYP3A4 substrate + 0.6959 69.59%
CYP2C9 substrate + 0.8171 81.71%
CYP2D6 substrate - 0.8629 86.29%
CYP3A4 inhibition - 0.9115 91.15%
CYP2C9 inhibition - 0.7371 73.71%
CYP2C19 inhibition - 0.7059 70.59%
CYP2D6 inhibition - 0.8802 88.02%
CYP1A2 inhibition - 0.7752 77.52%
CYP2C8 inhibition + 0.7015 70.15%
CYP inhibitory promiscuity - 0.8206 82.06%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Danger 0.5179 51.79%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9083 90.83%
Skin irritation - 0.7832 78.32%
Skin corrosion - 0.9326 93.26%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7315 73.15%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8341 83.41%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.5992 59.92%
Acute Oral Toxicity (c) III 0.5574 55.74%
Estrogen receptor binding + 0.7265 72.65%
Androgen receptor binding + 0.7336 73.36%
Thyroid receptor binding + 0.5205 52.05%
Glucocorticoid receptor binding + 0.7254 72.54%
Aromatase binding + 0.6871 68.71%
PPAR gamma + 0.6797 67.97%
Honey bee toxicity - 0.7462 74.62%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9096 90.96%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.03% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.58% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.36% 85.14%
CHEMBL2535 P11166 Glucose transporter 93.48% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.93% 94.00%
CHEMBL2581 P07339 Cathepsin D 91.90% 98.95%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 91.71% 95.39%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 90.56% 87.67%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 89.94% 94.42%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.42% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.42% 95.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.37% 93.04%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.30% 93.40%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.52% 91.07%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.33% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.24% 99.23%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 87.13% 96.67%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.08% 95.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.83% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.61% 86.33%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 85.91% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.65% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.33% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.90% 91.03%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.44% 93.99%
CHEMBL4208 P20618 Proteasome component C5 82.00% 90.00%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.51% 80.00%
CHEMBL1859 O95180 Voltage-gated T-type calcium channel alpha-1H subunit 81.16% 98.57%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 81.03% 98.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163977914
LOTUS LTS0050246
wikiData Q104197717