Oxytropiol C

Details

• Internal ID: 42b790eb-dfe5-4fa8-8db6-6dc60925a0f9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: (3R,3aS,8S,8aR)-8-hydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-3,3a,7,8a-tetrahydro-2H-azulene-1,6-dione
• SMILES (Canonical): CC1CC(=O)C2C1C=C(C(=O)CC2(CO)O)C(C)C
• SMILES (Isomeric): C[C@@H]1CC(=O)[C@@H]2[C@@H]1C=C(C(=O)C[C@]2(CO)O)C(C)C
• InChI: InChI=1S/C15H22O4/c1-8(2)10-5-11-9(3)4-12(17)14(11)15(19,7-16)6-13(10)18/h5,8-9,11,14,16,19H,4,6-7H2,1-3H3/t9-,11-,14+,15-/m1/s1
• InChI Key: URUFDILVJMYHIE-CJIMWGSBSA-N
• Popularity: 1 reference 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): 74.60 Ų
• XlogP: 0.30

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	95.55%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.67%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.62%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.81%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.27%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.62%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.59%	90.71%
CHEMBL4208	P20618	Proteasome component C5	84.15%	90.00%
CHEMBL299	P17252	Protein kinase C alpha	81.29%	98.03%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.19%	94.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682409
• LOTUS: LTS0055751
• wikiData: Q105272409