chempirical

Scutellarin methylester

C22H20O12CAS 119262-68-9476.39 g/mol

Open in Covalent MOL file
OOOOOOHOOHOHHOOHOH
AcetalAlcoholEsterEtherPhenol

Properties

Molecular formula
C22H20O12
Molar mass
476.39 g/mol
Exact mass
476.0955 Da
logP
-0.06Crippen estimate
Polar surface area
196.3 Ų
H-bond donors / acceptors
6 / 12
Rotatable bonds
4
Stereocentres
S, S, S, R, Sin SMILES atom order

Identifiers

CAS number
119262-68-9
SMILES
COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O)O
InChIKey
LNIVUWPCHRNJLG-SXFAUFNYSA-N
InChI
InChI=1S/C22H20O12/c1-31-21(30)20-18(28)17(27)19(29)22(34-20)33-13-7-12-14(16(26)15(13)25)10(24)6-11(32-12)8-2-4-9(23)5-3-8/h2-7,17-20,22-23,25-29H,1H3/t17-,18-,19+,20-,22+/m0/s1

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Type any one amount. The others follow from the molar mass.

Work with Scutellarin methylester

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Scutellarin27740-01-878 % similar Baicalin21967-41-968 % similar Oroxylin A 7-O-glucuronide36948-76-261 % similar Homoplantaginin17680-84-159 % similar Apigenin 7-O-glucuronide29741-09-157 % similar Saponarin20310-89-857 % similar Baicalein 7-O-diglucoside114482-86-953 % similar Spinosin72063-39-950 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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