Flammuspirone E

Details

• Internal ID: ad07076e-dd10-47ac-ba38-e270d78487f9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (5S,6R,9R,10R)-10-hydroxy-3-(hydroxymethyl)-9-(2-hydroxypropan-2-yl)-6-methylspiro[4.5]dec-3-en-2-one
• SMILES (Canonical): CC1CCC(C(C12CC(=O)C(=C2)CO)O)C(C)(C)O
• SMILES (Isomeric): C[C@@H]1CC[C@H]([C@H]([C@@]12CC(=O)C(=C2)CO)O)C(C)(C)O
• InChI: InChI=1S/C15H24O4/c1-9-4-5-11(14(2,3)19)13(18)15(9)6-10(8-16)12(17)7-15/h6,9,11,13,16,18-19H,4-5,7-8H2,1-3H3/t9-,11-,13-,15+/m1/s1
• InChI Key: DZQIOSMQTJACNO-YYWQGFNFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 1.60

Synonyms

• (5S,6R,9R,10R)-10-hydroxy-3-(hydroxymethyl)-9-(2-hydroxypropan-2-yl)-6-methylspiro[4.5]dec-3-en-2-one
• (5S,6R,9R,10R)-10-hydroxy-3-(hydroxymethyl)-9-(2-hydroxypropan-2-yl)-6-methylspiro(4.5)dec-3-en-2-one
• RefChem:140575
• CHEBI:218738

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	95.79%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.19%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.56%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.06%	96.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	89.72%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.45%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.19%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	85.10%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591385
• LOTUS: LTS0225175
• wikiData: Q104991939