Valdiviolide

Details

• Internal ID: 42ff7538-5df0-4e32-b554-eb26c072f27f
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (1R,5aS,9aS)-1-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
• SMILES (Canonical): CC1(CCCC2(C1CCC3=C2C(OC3=O)O)C)C
• SMILES (Isomeric): C[C@]12CCCC([C@@H]1CCC3=C2[C@@H](OC3=O)O)(C)C
• InChI: InChI=1S/C15H22O3/c1-14(2)7-4-8-15(3)10(14)6-5-9-11(15)13(17)18-12(9)16/h10,13,17H,4-8H2,1-3H3/t10-,13+,15-/m0/s1
• InChI Key: XTQKCVAXPOCYKT-ZBINZKHDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.20

Synonyms

• (1R,5aS,9aS)-1-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.56%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.34%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.98%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.97%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.13%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.65%	99.23%
CHEMBL2581	P07339	Cathepsin D	84.24%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.39%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.81%	94.45%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.45%	93.03%

Plants that contains it

• Persicaria hydropiper

Cross-Links

• PubChem: 10966925
• LOTUS: LTS0191830
• wikiData: Q105341774