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Austalide F

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 4e41f91f-7c0e-44c0-ba5f-a7497dbf169a
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
IUPAC Name (1R,2R,4S,16R,17S,18R,20S)-2,18-dihydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-11-one
SMILES (Canonical) CC1=C2COC(=O)C2=C(C3=C1OC4(CC(C56C(OC(O5)(CC(C6(C4C3)C)O)OC)(C)C)O)C)OC
SMILES (Isomeric) CC1=C2COC(=O)C2=C(C3=C1O[C@]4(C[C@H]([C@@]56[C@@]([C@H]4C3)([C@@H](C[C@@](O5)(OC6(C)C)OC)O)C)O)C)OC
InChI InChI=1S/C26H34O9/c1-12-14-11-32-21(29)18(14)20(30-6)13-8-15-23(4,33-19(12)13)9-17(28)26-22(2,3)34-25(31-7,35-26)10-16(27)24(15,26)5/h15-17,27-28H,8-11H2,1-7H3/t15-,16+,17+,23-,24-,25-,26+/m0/s1
InChI Key UHBMKIHOBUKYRH-BXYHISHMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H34O9
Molecular Weight 490.50 g/mol
Exact Mass 490.22028266 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 1.80

Synonyms

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81543-06-8
625565FO51
5H-3,5a-Epoxy-12H-furo(3,4-i)oxepino(4,3-a)xanthen-12-one, 1,2,3,6,7,7a,10,14,14a,14b-decahydro-1,6-dihydroxy-3,13-dimethoxy-5,5,7a,9,14b-pentamethyl-, (1R,3S,5aR,6R,7aS,14aR,14bS)-
DTXSID701098899
UNII-625565FO51
(1R,3S,5aR,6R,7aS,14aR,14bS)-1,2,3,6,7,7a,10,14,14a,14b-Decahydro-1,6-dihydroxy-3,13-dimethoxy-5,5,7a,9,14b-pentamethyl-5H-3,5a-epoxy-12H-furo[3,4-i]oxepino[4,3-a]xanthen-12-one
12H-3,5A-EPOXY-5H-FURO(3,4-I)OXEPINO(4,3-A)XANTHEN-12-ONE, 1,2,3,6,7,7A,10,14,14A,14B-DECAHYDRO-1,6-DIHYDROXY-3,13-DIMETHOXY-5,5,7A,9,14B-PENTAMETHYL-, (1R-(1.ALPHA.,3.BETA.,5A.BETA.,6.ALPHA.,7A.BETA.,14A.BETA.,14B.ALPHA.))-
12H-3,5a-Epoxy-5H-furo(3,4-i)oxepino(4,3-a)xanthen-12-one, 1,2,3,6,7,7a,10,14,14a,14b-decahydro-1,6-dihydroxy-3,13-dimethoxy-5,5,7a,9,14b-pentamethyl-, (1R-(1alpha,3beta,5abeta,6alpha,7abeta,14abeta,14balpha))-

2D Structure

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2D Structure of Austalide F

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 97.65% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.50% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.82% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.86% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.96% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.32% 96.09%
CHEMBL2581 P07339 Cathepsin D 87.74% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.37% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.80% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.20% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.00% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.23% 93.56%
CHEMBL1871 P10275 Androgen Receptor 83.25% 96.43%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.60% 96.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.28% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.11% 100.00%

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 102060448
LOTUS LTS0127287
wikiData Q105272694