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2H,5aH-Bisoxireno(e,h)-1-benzopyran-6(6aH)-one, tetrahydro-3-(acetyloxy)-2,2-dimethyl-6a-(3-methyl-3-buten-1-ynyl)-, (3-alpha,4ar*,5a-alpha,6a-alpha,7a-alpha,7b-beta)-, (-)-

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 a84d7935-decb-4ef4-aae8-146f55fabe08
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name [(1R,3S,5S,7S,8S,11R)-10,10-dimethyl-5-(3-methylbut-3-en-1-ynyl)-4-oxo-2,6,9-trioxatetracyclo[6.4.0.01,3.05,7]dodecan-11-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C18H20O6/c1-9(2)6-7-17-12(20)13-18(23-13)8-11(21-10(3)19)16(4,5)22-15(18)14(17)24-17/h11,13-15H,1,8H2,2-5H3/t11-,13-,14+,15+,17-,18+/m1/s1
InChI Key UDLWCNHPUOUNNV-OYPOXQCJSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C18H20O6
Molecular Weight 332.30 g/mol
Exact Mass 332.12598835 g/mol
Topological Polar Surface Area (TPSA) 77.70 Ų
XlogP 1.40

Synonyms

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88205-90-7
BRN 4565790
DTXSID401007998
2H,5aH-Bisoxireno(e,h)-1-benzopyran-6(6aH)-one, tetrahydro-3-(acetyloxy)-2,2-dimethyl-6a-(3-methyl-3-buten-1-ynyl)-, (3-alpha,4ar*,5a-alpha,6a-alpha,7a-alpha,7b-beta)-, (-)-
2,2-Dimethyl-6a-(3-methylbut-3-en-1-yn-1-yl)-6-oxohexahydro-2H,5aH-bisoxireno[e,h][1]benzopyran-3-yl acetate

2D Structure

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2D Structure of 2H,5aH-Bisoxireno(e,h)-1-benzopyran-6(6aH)-one, tetrahydro-3-(acetyloxy)-2,2-dimethyl-6a-(3-methyl-3-buten-1-ynyl)-, (3-alpha,4ar*,5a-alpha,6a-alpha,7a-alpha,7b-beta)-, (-)-

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 93.62% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.84% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.64% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 87.90% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.84% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.03% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.62% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.56% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.28% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.69% 86.33%
CHEMBL2581 P07339 Cathepsin D 81.65% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.18% 96.61%

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 163557
LOTUS LTS0174193
wikiData Q83004309