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Neosartorin

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 15dfb831-c4c2-4187-842d-2ad267693cb8
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
IUPAC Name methyl (4S,4aR)-7-[(5S,6S,10aR)-5-acetyloxy-1,9-dihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8,9-trihydroxy-6-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
SMILES (Canonical) CC1CC(=O)C2=C(C3=C(C=CC(=C3OC2(C1OC(=O)C)C(=O)OC)C4=C(C5=C(C=C4C)OC6(C(CCC(=O)C6=C5O)O)C(=O)OC)O)O)O
SMILES (Isomeric) C[C@H]1CC(=O)C2=C(C3=C(C=CC(=C3O[C@]2([C@H]1OC(=O)C)C(=O)OC)C4=C(C5=C(C=C4C)O[C@]6([C@H](CCC(=O)C6=C5O)O)C(=O)OC)O)O)O
InChI InChI=1S/C34H32O15/c1-12-11-19-23(28(42)24-17(37)8-9-20(39)33(24,48-19)31(43)45-4)26(40)21(12)15-6-7-16(36)22-27(41)25-18(38)10-13(2)30(47-14(3)35)34(25,32(44)46-5)49-29(15)22/h6-7,11,13,20,30,36,39-42H,8-10H2,1-5H3/t13-,20-,30-,33-,34+/m0/s1
InChI Key UZQYGWABJZFBJP-NCMNGAEISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H32O15
Molecular Weight 680.60 g/mol
Exact Mass 680.17412031 g/mol
Topological Polar Surface Area (TPSA) 233.00 Ų
XlogP 3.00

Synonyms

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212709-11-0
MEGxm0_000142
ACon1_001282
AKOS030213208
NCGC00180672-01
methyl (4S,4aR)-7-[(5S,6S,10aR)-5-acetyloxy-1,9-dihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8,9-trihydroxy-6-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate

2D Structure

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2D Structure of Neosartorin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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 99.89% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.96% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.48% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.59% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.05% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.92% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.23% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.60% 96.09%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 88.79% 90.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.76% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.65% 95.89%
CHEMBL4208 P20618 Proteasome component C5 88.62% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.11% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.96% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.77% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.32% 91.19%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.33% 96.00%
CHEMBL5028 O14672 ADAM10 85.60% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.51% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.36% 91.07%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.23% 92.94%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 82.55% 91.79%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.23% 90.71%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.22% 91.03%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.25% 93.03%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.01% 94.33%

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 23983702
LOTUS LTS0214895
wikiData Q105282425