Saccatoside
Basic information
- CAS
85819-35-8- Standard SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1O- InChIKey
XIPQZLUSSJDAIC-UYESFEPRSA-N- Molecular formula
- C30H38O16
- Average molar mass
- 654.6 g/mol
- Monoisotopic mass
- 654.21598512
Overview
Saccatoside has been reported in Gmelina philippensis, Premna microphylla, and Verbascum phlomoides with data available.
Names & identifiers
- Preferred name
- Saccatoside
- IUPAC
- [(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[[(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]oxy]-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Names & synonyms
Saccatoside85819-35-8[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[[(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]oxy]-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoateRJ46GBS6PYMEGxp0_000464orb1992499ACon1_001532DTXSID401345786AKOS040734225NCGC00180408-01NCGC00180408-03T124080
Show more names
BRD-K51601450-001-01-16-O-alpha-L-(2-O-trans-p-Coumaroyl)rhamnopyranosylcatalpol(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-{[(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[4.4.0.0^{2,4}]dec-7-en-5-yl]oxy}-6-methyloxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoatebeta-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-6-[[6-deoxy-2-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-alpha-L-mannopyranosyl]oxy]-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-ylbeta-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-6-[[6-deoxy-2-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-alpha-L-mannopyranosyl]oxy]-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-ylbeta-D-Glucopyranoside, 6-[[6-deoxy-2-O-[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-alpha-L-mannopyranosyl]oxy]-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl, [1aS-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha)]-NCGC00180408-03_C30H38O16_(1aS,1bS,2S,5aR,6S,6aS)-6-({6-Deoxy-2-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-alpha-L-mannopyranosyl}oxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-2-yl beta-D-glucopyranoside
Properties
Computed structural properties
- XLogP
- -2
- Topological polar surface area
- 247 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 10
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,130
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