Molecule

(2E)-2-cyano-2-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethylidene)ethyl 3,4,5-trihydroxybenzoate

AlkaPlorer ID: AK522939

Synonym: None

IUPAC Name: [(E)-2-cyano-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 3,4,5-trihydroxybenzoate

Structure

SMILES: N#C/C(=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)COC(=O)C1=CC(O)=C(O)C(O)=C1

InChI: InChI=1S/C18H21NO11/c19-5-8(7-29-17(27)9-3-10(21)13(23)11(22)4-9)1-2-28-18-16(26)15(25)14(24)12(6-20)30-18/h1,3-4,12,14-16,18,20-26H,2,6-7H2/b8-1+/t12-,14-,15+,16-,18-/m1/s1

InChIKey: SJMDHBXALFKMKG-MJJBDBFRSA-N

Reference

Bioactive Constituents of Chinese Natural Medicines. II. Rhodiolae Radix. (1). Chemical Structures and Antiallergic Activity of Rhodiocyanosides A and B from the Underground Part of Rhodiola quadrifida (PALL.) FISCH. et MEY. (Crassulaceae).

PubChem CID: 6442275

LOTUS: LTS0163529

SuperNatural Ⅲ: SN0347198-02

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Rhodiola quadrifida	Rhodiola	Crassulaceae	Saxifragales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 427.36200000000025

TPSA？: 210.16

MolLogP？: -1.773320000000001

Number of H-Donors: 7

Number of H-Acceptors: 12

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi