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

Details

• Internal ID: 9dbd6f2a-2aba-4e21-bc76-597ee5513783
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (1R,4R,5aS,9aS)-1,4-dihydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
• SMILES (Canonical): CC1(CCCC2(C1CC(C3=C2C(OC3=O)O)O)C)C
• SMILES (Isomeric): C[C@]12CCCC([C@@H]1C[C@H](C3=C2[C@@H](OC3=O)O)O)(C)C
• InChI: InChI=1S/C15H22O4/c1-14(2)5-4-6-15(3)9(14)7-8(16)10-11(15)13(18)19-12(10)17/h8-9,13,16,18H,4-7H2,1-3H3/t8-,9+,13-,15+/m1/s1
• InChI Key: FFDNVMGPKVVVOG-BQOLRUCTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.00

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.23%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.43%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.80%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.79%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.61%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.91%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.70%	100.00%

Plants that contains it

• Discopodium penninervium
• Persicaria hydropiper

Cross-Links

• PubChem: 10945374
• LOTUS: LTS0041918
• wikiData: Q104994379