[(3S,3aR,4S,6R,7S,7aR)-6-ethenyl-6-(hydroxymethyl)-7-(3-hydroxyprop-1-en-2-yl)-3-methyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-4-yl] acetate

Details

• Internal ID: 8c0f87a1-e6bb-4b59-b109-96c978566f9b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(3S,3aR,4S,6R,7S,7aR)-6-ethenyl-6-(hydroxymethyl)-7-(3-hydroxyprop-1-en-2-yl)-3-methyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-4-yl] acetate
• SMILES (Canonical): CC1C2C(CC(C(C2OC1=O)C(=C)CO)(CO)C=C)OC(=O)C
• SMILES (Isomeric): C[C@H]1[C@@H]2[C@H](C[C@@]([C@@H]([C@H]2OC1=O)C(=C)CO)(CO)C=C)OC(=O)C
• InChI: InChI=1S/C17H24O6/c1-5-17(8-19)6-12(22-11(4)20)13-10(3)16(21)23-15(13)14(17)9(2)7-18/h5,10,12-15,18-19H,1-2,6-8H2,3-4H3/t10-,12-,13+,14+,15-,17+/m0/s1
• InChI Key: OSZSQEMQQWSUGG-ANCINPQNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₆
• Molecular Weight: 324.40 g/mol
• Exact Mass: 324.15728848 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 1.30

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	96.95%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	93.69%	94.80%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.76%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.79%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.68%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.04%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	87.70%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.78%	91.07%
CHEMBL2581	P07339	Cathepsin D	83.28%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.10%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.07%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.28%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.19%	99.17%

Plants that contains it

• Mikania minima

Cross-Links

• PubChem: 163026063
• LOTUS: LTS0072833
• wikiData: Q105199422