Oxirapentyn E

Details

• Internal ID: 7bdb75ce-3d3b-4999-b7bb-f704697ac79c
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1S,3S,4S,5R,7S,8S,11R)-10,10-dimethyl-5-(3-methylbut-3-en-1-ynyl)-2,6,9-trioxatetracyclo[6.4.0.01,3.05,7]dodecane-4,11-diol
• SMILES (Canonical): CC(=C)C#CC12C(C3C4(O3)CC(C(OC4C1O2)(C)C)O)O
• SMILES (Isomeric): CC(=C)C#C[C@@]12[C@H]([C@H]3[C@@]4(O3)C[C@H](C(O[C@H]4[C@@H]1O2)(C)C)O)O
• InChI: InChI=1S/C16H20O5/c1-8(2)5-6-15-10(18)11-16(20-11)7-9(17)14(3,4)19-13(16)12(15)21-15/h9-13,17-18H,1,7H2,2-4H3/t9-,10+,11+,12+,13+,15-,16+/m1/s1
• InChI Key: UCUFIMOWPPZTQT-YHNOVQDZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₅
• Molecular Weight: 292.33 g/mol
• Exact Mass: 292.13107373 g/mol
• Topological Polar Surface Area (TPSA): 74.80 Ų
• XlogP: 0.20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

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	90.45%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.16%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.68%	100.00%
CHEMBL230	P35354	Cyclooxygenase-2	83.22%	89.63%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.45%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.97%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583805
• LOTUS: LTS0070622
• wikiData: Q75067682