Catalposide

HCID 93039

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Basic information

CAS: 6736-85-2
Standard SMILES: O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1
InChIKey: UXSACQOOWZMGSE-RWORTQBESA-N
Molecular formula: C22H26O12
Average molar mass: 482.4 g/mol
Monoisotopic mass: 482.14242626

Overview

[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate has been reported in Veronica kellereri, Catalpa ovata, and other organisms with data available.

Names & identifiers

Preferred name: Catalposide
IUPAC: [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate
English name: CATALPIN
Molecular formula: C22H26O12
Molecular weight: 482.44

Names & synonyms

Catalposide6736-85-27KD7K3964HDTXSID30986621((1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,9-dioxatricyclo(4.4.0.02,4)dec-7-en-5-yl) 4-hydroxybenzoate[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoateRefChem:123965DTXCID801413802((1aS,1bS,5aR,6S,6aS)-1a-(hydroxymethyl)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-2,5a,6,6a-tetrahydro-1bH-oxireno(5,6)cyclopenta(1,3-c)pyran-6-yl) 4-hydroxybenzoate((1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,5a,6,6a-tetrahydro-1bH-oxireno(5,6)cyclopenta(1,3-c)pyran-6-yl) 4-hydroxybenzoate229-789-1Hydroxybenzoyl catalpol

Show more names

CATALPINEinecs 229-789-1hydroxybenzoylcatalpol,2-beta,5a-beta,6-beta,6a-alpha))-beta-d-glucopyranoside,1a,1b,2,5a,6,6a-hexahydro-6-((4-hydroxybenzoyl)oxy)-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl,(1as-(1a-alpha,1b-beta1aβ,1bα,2β,5aα,6β,6aβ-Hexahydro-6-[(4-hydroxybenzoyl)oxy]-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl β-D-glucopyranoside1a(S)α,1bβ,2β,5aβ,6β,6aα-hexahydro-6-[(4-hydroxybenzoyl)oxy]-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl β-D-glucopyranosideβ-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-hexahydro-6-[(4-hydroxybenzoyl)oxy]-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl

CHEMBL2332354C22H26O12CATALPOSIDE [MI]SCHEMBL419598(HYDROXYBENZOYL)CATALPOLorb1682985HY-N3552CATALPOL 6-P-HYDROXYBENZOATE

Database identifiers

CAS: 6736-85-2
PubChem CID: 93039
DTXSID: DTXSID30986621
ChEMBL: CHEMBL2332354
UNII: 7KD7K3964H
EC Number: 229-789-1
Nikkaji: J9.847G

Properties

Computed structural properties

XLogP: -1.3
Topological polar surface area: 188 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 12
Rotatable bonds: 7
Heavy atoms: 34
Formal charge: 0
Complexity: 784

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 215 · 215-216.5°
alpha: 23.2 · D23.2 -184° (c = 0.87 in methanol)
Boiling point: 766.3 · 766.3±60.0 °C(Predicted)
Density: 1.68 · 1.68±0.1 g/cm3(Predicted)
storage temp.: -20 °C · -20°C
solubility: Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
form: Powder
pka: 8.03 · 8.03±0.15(Predicted)
color: White to yellow
FDA UNII: 7 KD7K3964H · 7KD7K3964H
UNSPSC Code: 12352205 · 12352205
NACRES: 25 · NA.25
WGK Germany: 3 · 3
HS Code: 29389090 · 29389090

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

wgk: 3
hs_code: 29389090

Chemistry & industry

Applications

Usesmetabolomicsvitamins, nutraceuticals, and natural products

Suppliers49 total

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]

成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]

成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]

成都彼样生物科技有限公司18108052721 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Related reactions

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Compound notes

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