Phyto4Health

Isoacteoside

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL504873
PubChem: 6476333
IUPAC: [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Standard InChI: InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27-,28+,29-/m0/s1
Standard InChI Key: FNMHEHXNBNCPCI-QEOJJFGVSA-N
SMILES: O=C(OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)/C=C/c1ccc(c(c1)O)O

Molecular propeties

AlogP: -1.02
Hydrogen bonds acceptors: 15
Hydrogen bonds donors: 9
Rotatable bonds: 10
Number of rings: 4
Molecular Weight: 624.21
Topological polar surface area: 245
Number of aromatic rings: 2
Fsp3: 0.483
Number of carbons: 29

Plant sources

Part of plant Plant name Ref.
PlantAcorus calamus
PlantAcorus calamus

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
IC508960 nMMatrix metalloproteinase-2P08253
IC5091410 nMMatrix metalloproteinase 3P08254
IC5014280 nMMatrix metalloproteinase 9P14780
IC508220 nMMatrix metalloproteinase 12P39900
IC5011090 nMMatrix metalloproteinase 13P45452
Others30 %Matrix metalloproteinase-2P08253
Others30 %Matrix metalloproteinase 3P08254
Others30 %Matrix metalloproteinase 9P14780
Others30 %Matrix metalloproteinase 12P39900
Others30 %Matrix metalloproteinase 13P45452