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Virgatolide B

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 3d1a2dc4-dcf3-4ee5-b673-6e9a0662fe53
Taxonomy Organoheterocyclic compounds > Benzofurans > Benzofuranones
IUPAC Name (2R,3S,4'R,6'S,8S)-4',5-dihydroxy-8-[(1S)-1-hydroxyethyl]-3,6'-dimethylspiro[4,8-dihydro-3H-furo[3,4-g]chromene-2,2'-oxane]-6-one
SMILES (Canonical) CC1CC(CC2(O1)C(CC3=C(O2)C=C4C(OC(=O)C4=C3O)C(C)O)C)O
SMILES (Isomeric) C[C@H]1C[C@H](C[C@]2(O1)[C@H](CC3=C(O2)C=C4[C@H](OC(=O)C4=C3O)[C@H](C)O)C)O
InChI InChI=1S/C19H24O7/c1-8-4-12-14(26-19(8)7-11(21)5-9(2)25-19)6-13-15(16(12)22)18(23)24-17(13)10(3)20/h6,8-11,17,20-22H,4-5,7H2,1-3H3/t8-,9-,10-,11+,17+,19+/m0/s1
InChI Key FZIVPEMPRYZJDQ-LPMIWMRZSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C19H24O7
Molecular Weight 364.40 g/mol
Exact Mass 364.15220310 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 2.30

Synonyms

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RefChem:194425
(2R,3S,4'R,6'S,8S)-4',5-dihydroxy-8-((1S)-1-hydroxyethyl)-3,6'-dimethylspiro(4,8-dihydro-3H-furo(3,4-g)chromene-2,2'-oxane)-6-one
CHEBI:203989
(2R,3S,4'R,6'S,8S)-4',5-dihydroxy-8-[(1S)-1-hydroxyethyl]-3,6'-dimethylspiro[4,8-dihydro-3H-uro[3,4-g]chromene-2,2'-oxane]-6-one

2D Structure

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2D Structure of Virgatolide B

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 99.34% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.92% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.91% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.33% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.90% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.78% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.58% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.99% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.92% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.14% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.00% 93.56%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.08% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.86% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.70% 99.23%
CHEMBL1951 P21397 Monoamine oxidase A 83.95% 91.49%
CHEMBL4208 P20618 Proteasome component C5 82.25% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.66% 91.07%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.99% 93.40%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.69% 97.14%

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 53307030
LOTUS LTS0086138
wikiData Q77382650