Neovibsanin I

Representations & DB's id
ChEBI:	None
ChEMBL:	CHEMBL497442
PubChem:	10788065
IUPAC:	[(E)-2-[(3S,4R,5S,7R)-7-hydroxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl] 3-methylbut-2-enoate
Standard InChI:	InChI=1S/C25H36O5/c1-16(2)8-7-10-25(6)14-21(27)19-15-30-22(13-18(5)26)24(19)20(25)9-11-29-23(28)12-17(3)4/h8-9,11-12,20-22,27H,7,10,13-15H2,1-6H3/b11-9+/t20-,21+,22-,25-/m0/s1
Standard InChI Key:	DOUGJCUAIIVOOP-RWHSQANCSA-N
SMILES:	CC(=CCC[C@@]1(C)C[C@@H](O)C2=C([C@@H]1/C=C/OC(=O)C=C(C)C)[C@@H](OC2)CC(=O)C)C

Molecular propeties
AlogP:	4.82
Hydrogen bonds acceptors:	5
Hydrogen bonds donors:	1
Rotatable bonds:	8
Number of rings:	2
Molecular Weight:	416.26
Topological polar surface area:	72.8
Number of aromatic rings:	0
Fsp3:	0.6
Number of carbons:	25

Plant sources

Part of plant	Plant name	Ref.
Plant	Centaurium pulchellum

In vitro data

Activity Type	Activity Value	Target Name	UniProt ID	Ref.