Phyto4Health

Apiin

Representations & DB's id

ChEBI: CHEBI:15932
ChEMBL: CHEMBL1535342
PubChem: 5280746
IUPAC: 7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
Standard InChI: InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1
Standard InChI Key: NTDLXWMIWOECHG-YRCFQSNFSA-N
SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO

Molecular propeties

AlogP: -1.49
Hydrogen bonds acceptors: 14
Hydrogen bonds donors: 8
Rotatable bonds: 7
Number of rings: 5
Molecular Weight: 564.15
Topological polar surface area: 225
Number of aromatic rings: 3
Fsp3: 0.423
Number of carbons: 26

Plant sources

Part of plant Plant name Ref.
PlantSanguisorba officinalis
PlantConvallaria majalis
PlantBergenia crassifolia
Tissue CulturePetroselinum crispum
SeedPetroselinum crispum
PlantPetroselinum crispum
ShootPetroselinum crispum
LeafPetroselinum crispum

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
Potency707.9 nMBromodomain adjacent to zinc finger domain protein 2BQ9UIF8
Potency145.8 nMGemininO75496