Filifolinol

Details

• Internal ID: c4f03c7d-8839-47ce-b246-1fcd9aa69ddd
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: methyl (2R,3'R,6'S)-3'-hydroxy-2',2',6'-trimethylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate
• SMILES (Canonical): CC1CCC(C(C12CC3=C(O2)C=CC(=C3)C(=O)OC)(C)C)O
• SMILES (Isomeric): C[C@H]1CC[C@H](C([C@@]12CC3=C(O2)C=CC(=C3)C(=O)OC)(C)C)O
• InChI: InChI=1S/C18H24O4/c1-11-5-8-15(19)17(2,3)18(11)10-13-9-12(16(20)21-4)6-7-14(13)22-18/h6-7,9,11,15,19H,5,8,10H2,1-4H3/t11-,15+,18+/m0/s1
• InChI Key: BGEVVKDFAMDZGO-BKGUAONASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₄
• Molecular Weight: 304.40 g/mol
• Exact Mass: 304.16745924 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 3.50

Synonyms

• CHEMBL449167

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.38%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.37%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	89.32%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.94%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	87.82%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.28%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.19%	95.89%
CHEMBL4208	P20618	Proteasome component C5	85.09%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.83%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.34%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.78%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.69%	95.89%
CHEMBL5028	O14672	ADAM10	81.61%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.17%	91.07%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.32%	94.80%

Plants that contains it

• Heliotropium filifolium

Cross-Links

• PubChem: 44567192
• LOTUS: LTS0202951
• wikiData: Q104935481