Oxirapentyn G

Details

• Internal ID: 93954c24-ed5b-49e7-bceb-80e194ccb0b5
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1aS,2S,3S,4S,4aS,7R,8aS)-6,6-dimethyl-3-(3-methylbut-3-en-1-ynyl)-1a,2,4,4a,7,8-hexahydrooxireno[2,3-e]chromene-2,3,4,7-tetrol
• SMILES (Canonical): CC(=C)C#CC1(C(C2C3(CC(C(O2)(C)C)O)C(C1O)O3)O)O
• SMILES (Isomeric): CC(=C)C#C[C@]1([C@H]([C@H]2[C@@]3(O2)C[C@H](C(O[C@H]3[C@@H]1O)(C)C)O)O)O
• InChI: InChI=1S/C16H22O6/c1-8(2)5-6-15(20)10(18)12-16(13(22-16)11(15)19)7-9(17)14(3,4)21-12/h9-13,17-20H,1,7H2,2-4H3/t9-,10+,11+,12+,13+,15+,16-/m1/s1
• InChI Key: LUPPOXJBXPWYAB-AGPPKIHUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₆
• Molecular Weight: 310.34 g/mol
• Exact Mass: 310.14163842 g/mol
• Topological Polar Surface Area (TPSA): 103.00 Ų
• XlogP: -0.80

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.22%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.14%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.85%	100.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.33%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.86%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.04%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584594
• LOTUS: LTS0070928
• wikiData: Q77372031