Oxirapentyn I

Details

• Internal ID: c18d5ddc-44d8-470f-a2dc-7b7b79f38d69
• Taxonomy: Organoheterocyclic compounds > Benzopyrans
• IUPAC Name: [(3R,4aR,5S,6S,7R,8S,8aS)-3,5,6,7,8-pentahydroxy-2,2-dimethyl-7-(3-methylbut-3-en-1-ynyl)-3,4,5,6,8,8a-hexahydrochromen-4a-yl] acetate
• SMILES (Canonical): CC(=C)C#CC1(C(C(C2(CC(C(OC2C1O)(C)C)O)OC(=O)C)O)O)O
• SMILES (Isomeric): CC(=C)C#C[C@]1([C@H]([C@@H]([C@@]2(C[C@H](C(O[C@H]2[C@@H]1O)(C)C)O)OC(=O)C)O)O)O
• InChI: InChI=1S/C18H26O8/c1-9(2)6-7-17(24)12(21)13(22)18(25-10(3)19)8-11(20)16(4,5)26-15(18)14(17)23/h11-15,20-24H,1,8H2,2-5H3/t11-,12+,13+,14+,15+,17-,18-/m1/s1
• InChI Key: LBFSPVGODSZUPR-HNBVCVGOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₈
• Molecular Weight: 370.40 g/mol
• Exact Mass: 370.16276778 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: -1.20

Synonyms

• CHEMBL3289781

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	96.01%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.25%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.32%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.09%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.95%	96.61%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.76%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.12%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.80%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.38%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 90681914
• LOTUS: LTS0215829
• wikiData: Q75068170