Arthropsatriol B

Details

• Internal ID: aa3cb2bc-4d88-4e8a-8182-b1ecd8813109
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Acyloins
• IUPAC Name: 1-[(1S,2S,5S,6S)-5,6-dihydroxy-2-[(E)-prop-1-enyl]cyclohex-3-en-1-yl]-1-hydroxypropan-2-one
• SMILES (Canonical): CC=CC1C=CC(C(C1C(C(=O)C)O)O)O
• SMILES (Isomeric): C/C=C/[C@H]1C=C[C@@H]([C@H]([C@H]1C(C(=O)C)O)O)O
• InChI: InChI=1S/C12H18O4/c1-3-4-8-5-6-9(14)12(16)10(8)11(15)7(2)13/h3-6,8-12,14-16H,1-2H3/b4-3+/t8-,9-,10+,11?,12+/m0/s1
• InChI Key: ZUVDWANJVVXNTN-HSCVWOFMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₄
• Molecular Weight: 226.27 g/mol
• Exact Mass: 226.12050905 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 0.40

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
CHEMBL2581	P07339	Cathepsin D	93.58%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.84%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	92.41%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.78%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.53%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.01%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.63%	97.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583157
• LOTUS: LTS0205345
• wikiData: Q75055066