[(3aS,4S,6aS,9aS,9bS)-9-methyl-3,6-dimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

Details

• Internal ID: e3d4d7c2-1275-4c78-a518-7df6d8367804
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: [(3aS,4S,6aS,9aS,9bS)-9-methyl-3,6-dimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
• SMILES (Canonical): CC1=CCC2C1C3C(C(CC2=C)OC(=O)C(=CCO)CO)C(=C)CO3
• SMILES (Isomeric): CC1=CC[C@H]2[C@@H]1[C@H]3[C@H]([C@H](CC2=C)OC(=O)/C(=C/CO)/CO)C(=C)CO3
• InChI: InChI=1S/C20H26O5/c1-11-4-5-15-12(2)8-16(25-20(23)14(9-22)6-7-21)18-13(3)10-24-19(18)17(11)15/h4,6,15-19,21-22H,2-3,5,7-10H2,1H3/b14-6+/t15-,16+,17-,18+,19+/m1/s1
• InChI Key: UQQBRVPVFILOGY-KKZWJZGESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₅
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.17802393 g/mol
• Topological Polar Surface Area (TPSA): 76.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.49%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.76%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	89.21%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.33%	96.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.85%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.67%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	85.33%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.16%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.80%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.60%	95.56%

Plants that contains it

• Stevia alpina

Cross-Links

• PubChem: 162962484
• LOTUS: LTS0038007
• wikiData: Q105277392