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Dihydrobotrydial

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 95c3599f-a2ab-4e0c-9c98-0aa1eb581b40
Taxonomy Organoheterocyclic compounds > Oxanes
IUPAC Name [(1R,4R,7S,8S,9R,11S,12S)-7,12-dihydroxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C17H28O5/c1-9-6-11(22-10(2)18)13-15(3,4)7-16(5)8-21-14(19)12(9)17(13,16)20/h9,11-14,19-20H,6-8H2,1-5H3/t9-,11+,12-,13+,14+,16-,17-/m1/s1
InChI Key QUGYVDURDBEQRB-CJNHKLDISA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C17H28O5
Molecular Weight 312.40 g/mol
Exact Mass 312.19367399 g/mol
Topological Polar Surface Area (TPSA) 76.00 Ų
XlogP 1.90

Synonyms

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[(1R,4R,7S,8S,9R,11S,12S)-7,12-dihydroxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate
10-syn-Dihydrobotrydial
((1R,4R,7S,8S,9R,11S,12S)-7,12-dihydroxy-2,2,4,9-tetramethyl-6-oxatricyclo(6.3.1.04,12)dodecan-11-yl) acetate
(1R,4R,7S,8S,9R,11S,12R)-7,12-Dihydroxy-2,2,4,9-tetramethyl-6-oxatricyclo(6.3.1.0,)dodecan-11-yl acetic acid
(1R,4R,7S,8S,9R,11S,12R)-7,12-Dihydroxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0,]dodecan-11-yl acetic acid
RefChem:133740
54433-86-2
CHEMBL515958
CHEBI:214118

2D Structure

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2D Structure of Dihydrobotrydial

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.15% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.24% 91.11%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.61% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 88.68% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.97% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.50% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.33% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.72% 85.14%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.57% 95.71%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.49% 97.28%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.36% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.21% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.88% 100.00%
CHEMBL5028 O14672 ADAM10 81.78% 97.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.78% 91.24%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.52% 96.95%
CHEMBL4040 P28482 MAP kinase ERK2 80.38% 83.82%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.14% 89.50%

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 14157997
LOTUS LTS0079528
wikiData Q104403379