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BE-24566B

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 ba1dec67-3cac-4308-854d-325339308ce0
Taxonomy Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
IUPAC Name 3,7,9,21-tetrahydroxy-12,12,17,23-tetramethyl-18,25-dioxahexacyclo[15.7.1.02,15.04,13.06,11.019,24]pentacosa-2,4(13),6(11),7,9,14,19(24),20,22-nonaen-5-one
SMILES (Canonical) CC1=CC(=CC2=C1C3C4=C(C5=C(C=C4CC(O3)(O2)C)C(C6=C(C5=O)C(=CC(=C6)O)O)(C)C)O)O
SMILES (Isomeric) CC1=CC(=CC2=C1C3C4=C(C5=C(C=C4CC(O3)(O2)C)C(C6=C(C5=O)C(=CC(=C6)O)O)(C)C)O)O
InChI InChI=1S/C27H24O7/c1-11-5-13(28)9-18-19(11)25-20-12(10-27(4,33-18)34-25)6-15-22(23(20)31)24(32)21-16(26(15,2)3)7-14(29)8-17(21)30/h5-9,25,28-31H,10H2,1-4H3
InChI Key MDUGEFRGUDVHQH-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C27H24O7
Molecular Weight 460.50 g/mol
Exact Mass 460.15220310 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 5.20

Synonyms

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CHEBI:65474
3,11,13,15-tetrahydroxy-1,6,9,9-tetramethyl-6,7,9,16-tetrahydro-14H-6,16-epoxyanthra[2,3-e]benzo[b]oxocin-14-one
BE 24566B
3,7,9,21-Tetrahydroxy-12,12,17,23-tetramethyl-18,25-dioxahexacyclo[15.7.1.02,15.04,13.06,11.019,24]pentacosa-2,4(13),6(11),7,9,14,19(24),20,22-nonaen-5-one
3,11,13,15-tetrahydroxy-1,6,9,9-tetramethyl-6,7,9,16-tetrahydro-14H-6,16-epoxyanthra(2,3-e)benzo(b)oxocin-14-one
3,7,9,21-tetrahydroxy-12,12,17,23-tetramethyl-18,25-dioxahexacyclo(15.7.1.02,15.04,13.06,11.019,24)pentacosa-2,4(13),6(11),7,9,14,19(24),20,22-nonaen-5-one
RefChem:116804
BE-24566B; L-755805 o su enantiomero (-)-Anthrabenzoxocinone;
Anthrabenzoxocinone
SCHEMBL10044307
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of BE-24566B

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 99.43% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.39% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.13% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.40% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.86% 99.23%
CHEMBL2581 P07339 Cathepsin D 90.11% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 89.12% 94.73%
CHEMBL236 P41143 Delta opioid receptor 88.82% 99.35%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.21% 93.40%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.86% 92.94%
CHEMBL4208 P20618 Proteasome component C5 86.64% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.09% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.88% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.62% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.98% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.35% 95.89%
CHEMBL1929 P47989 Xanthine dehydrogenase 84.14% 96.12%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.74% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.11% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 81.91% 94.75%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.58% 96.21%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.36% 85.11%
CHEMBL217 P14416 Dopamine D2 receptor 81.32% 95.62%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.16% 93.99%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 80.12% 91.79%

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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Cross-Links

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PubChem 9868865
LOTUS LTS0079414
wikiData Q27133919