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Aversin

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 bc78238a-4b05-40f8-b74d-65b58f5dd60b
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name (4S,8R)-18-hydroxy-2,16-dimethoxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14(19),15,17-hexaene-13,20-dione
SMILES (Canonical) COC1=CC2=C(C(=C1)O)C(=O)C3=C(C4=C(C=C3C2=O)OC5C4CCO5)OC
SMILES (Isomeric) COC1=CC2=C(C(=C1)O)C(=O)C3=C(C4=C(C=C3C2=O)O[C@@H]5[C@H]4CCO5)OC
InChI InChI=1S/C20H16O7/c1-24-8-5-10-14(12(21)6-8)18(23)16-11(17(10)22)7-13-15(19(16)25-2)9-3-4-26-20(9)27-13/h5-7,9,20-21H,3-4H2,1-2H3/t9-,20+/m0/s1
InChI Key RJMVOYLRGJZYAO-GWNMQOMSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H16O7
Molecular Weight 368.30 g/mol
Exact Mass 368.08960285 g/mol
Topological Polar Surface Area (TPSA) 91.30 Ų
XlogP 3.00

Synonyms

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(-)-Aversin
34080-91-6
OCJ5M677TN
UNII-OCJ5M677TN
Anthra(2,3-b)furo(3,2-d)furan-5,10-dione, 2,3,3a,12a-tetrahydro-6-hydroxy-4,8-dimethoxy-, (3aS-cis)-
(3aS-cis)-2,3,3a,12a-Tetrahydro-6-hydroxy-4,8-dimethoxyanthra(2,3-b)furo(3,2-d)furan-5,10-dione
2,3,3a,12a-Tetrahydro-6-hydroxy-4,8-dimethoxyanthra(2,3-b)furo(3,2-d)furan-5,10-dione (3aS-cis)-
AKOS040750649
(4S,8R)-18-hydroxy-2,16-dimethoxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14(19),15,17-hexaene-13,20-dione
ANTHRA(2,3-B)FURO(3,2-D)FURAN-5,10-DIONE, 2,3,3A,12A-TETRAHYDRO-6-HYDROXY-4,8-DIMETHOXY-, (3AS,12AR)-

2D Structure

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2D Structure of Aversin

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 98.31% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.47% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.87% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.62% 99.15%
CHEMBL2581 P07339 Cathepsin D 92.49% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.52% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.42% 85.14%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 90.70% 82.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.39% 99.23%
CHEMBL4208 P20618 Proteasome component C5 90.24% 90.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.23% 93.40%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.65% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.58% 92.94%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.95% 96.38%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 88.34% 92.68%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.13% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 86.45% 95.93%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 84.39% 95.53%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.15% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.46% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 83.40% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.07% 92.62%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 81.75% 96.09%
CHEMBL1929 P47989 Xanthine dehydrogenase 81.56% 96.12%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.53% 99.18%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 80.72% 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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There are no matching plants.

Cross-Links

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PubChem 22296216
LOTUS LTS0085934
wikiData Q105237587