Castacrenin B
Basic information
- CAS
173429-80-6- Standard SMILES
O=C1OC2C(OC(CO)C(O)C2O)c2c(O)c(O)c(O)c(-c3c(O)c(O)c4oc(=O)c5cc(O)c(O)c6oc(=O)c3c4c65)c21- InChIKey
JTTVTHBGPVZKHW-UHFFFAOYSA-N- Molecular formula
- C27H18O17
- Average molar mass
- 614.4 g/mol
- Monoisotopic mass
- 614.0543991
Overview
Castacrenin B has been reported in Nymphaea alba and Castanea sativa with data available.
Names & identifiers
- Preferred name
- Castacrenin B
- IUPAC
- 6,7,13,14-tetrahydroxy-5-[3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
Names & synonyms
Castacrenin B173429-80-66,7,13,14-tetrahydroxy-5-(3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano(3,2-c)isochromen-7-yl)-2,9-dioxatetracyclo(6.6.2.04,16.011,15)hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione6,7,13,14-tetrahydroxy-5-[3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dioneRefChem:123944DTXSID5013177322,3,7,8-Tetrahydroxy-1-[3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-6-oxo-2,3,4,4a,6,10b-hexahydropyrano[3,2-c][2]benzopyran-7-yl][1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione
Database identifiers
- CAS
173429-80-6- PubChem CID
- 85262147
- DTXSID
DTXSID501317732
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 290 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 2
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,200
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
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Related reactions
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Compound notes
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