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Hydrospirobenzofuran

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 1dd8b490-40e0-4bab-8186-a5607ba64e2c
Taxonomy Organoheterocyclic compounds > Benzofurans
IUPAC Name (1'S,2R,3R)-4',4',6-trimethylspiro[2H-1-benzofuran-3,3'-cyclopentane]-1',2,5-triol
SMILES (Canonical) CC1=CC2=C(C=C1O)C3(CC(CC3(C)C)O)C(O2)O
SMILES (Isomeric) CC1=CC2=C(C=C1O)[C@]3(C[C@H](CC3(C)C)O)[C@@H](O2)O
InChI InChI=1S/C15H20O4/c1-8-4-12-10(5-11(8)17)15(13(18)19-12)7-9(16)6-14(15,2)3/h4-5,9,13,16-18H,6-7H2,1-3H3/t9-,13+,15+/m0/s1
InChI Key FESPSVXLEDWZFN-JBCWJZNQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H20O4
Molecular Weight 264.32 g/mol
Exact Mass 264.13615911 g/mol
Topological Polar Surface Area (TPSA) 69.90 Ų
XlogP 2.30

Synonyms

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(1'S,2R,3R)-4',4',6-trimethylspiro(2H-1-benzofuran-3,3'-cyclopentane)-1',2,5-triol
(1'S,2R,3R)-4',4',6-trimethylspiro[2H-1-benzofuran-3,3'-cyclopentane]-1',2,5-triol
RefChem:147107
CHEBI:226921
(1'S,2R,3R)-4',4',6-trimethylspiro[2H-1-benzouran-3,3'-cyclopentane]-1',2,5-triol

2D Structure

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2D Structure of Hydrospirobenzofuran

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 93.84% 91.11%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 92.14% 91.79%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.79% 93.40%
CHEMBL1913 P09619 Platelet-derived growth factor receptor beta 90.07% 95.70%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.67% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.91% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.50% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.21% 89.00%
CHEMBL4208 P20618 Proteasome component C5 83.15% 90.00%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 83.12% 95.52%
CHEMBL5805 Q9NR97 Toll-like receptor 8 80.01% 96.25%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 139589556
LOTUS LTS0158094
wikiData Q104994173