Basic information
- CAS
19086-75-0- Standard SMILES
O=C1OC(CO)C(O)C2OC(=O)c3c(c(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)OC2C4O)-c2c1cc(O)c(O)c2O- InChIKey
PPUHUWSVCUJGTD-UHFFFAOYSA-N- Molecular formula
- C27H20O18
- Average molar mass
- 632.4 g/mol
- Monoisotopic mass
- 632.06496378
Overview
castalin has been reported in Anogeissus acuminata, Terminalia phillyreifolia, and other organisms with data available.
Names & identifiers
- Preferred name
- Castalin
- IUPAC
- 7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione
- English name
- 17-De[(2'-carboxy-4,4',5,5',6,6'-hexahydroxy-1,1'-biphenyl-2-yl)carbonyl]neovescalagin
- Molecular formula
- C27H20O18
- Molecular weight
- 632.4369
Names & synonyms
Castalin19086-75-0BA7JCC4U527,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trioneNSC 297536NSC-2975367,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo(13.10.3.12,6.05,10.011,28.016,21)nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trioneRefChem:123950NEOVESCALIN, INTRAMOL. 25,17-ESTER, (15.BETA.)-12H-8,17,21-(EPOXYETHANYLYLIDYNE)-4,7-METHANO-5H-DIBENZO(H,O)(1,6)DIOXACYCLOHEPTADECIN-5,12,23-TRIONE, 7,8,9,10-TETRAHYDRO-1,2,3,9,14,15,16,18,19,20,25-UNDECAHYDROXY-10-(HYDROXYMETHYL)-NEOVESCALIN, INTRAMOL. 25,17-ESTER, (15BETA)-NSC297536
Show more names
Vescalin17-De[(2'-carboxy-4,4',5,5',6,6'-hexahydroxy-1,1'-biphenyl-2-yl)carbonyl]neovescalagin
UNII-BA7JCC4U52orb1991319SCHEMBL12478165SCHEMBL29366689DTXSID901029284UAA08675AKOS040735472T125481
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 322 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 1
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,180
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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