[(2S,3S,4R,5R,6S)-2-Methyl-5-[(2S)-2-methylbutanoyl]oxy-6-[[(1S,3R,4S,5R,6R,8R,10S,22S,23R,24R)-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate
PubChem CID: 164479
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| Compound Synonyms | 149155-65-7, Tricolorin A, [(2S,3S,4R,5R,6S)-2-Methyl-5-[(2S)-2-methylbutanoyl]oxy-6-[[(1S,3R,4S,5R,6R,8R,10S,22S,23R,24R)-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate, (11)-Intramol. 1,3''-11-((O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-O-6-deoxy-2,4-bis-O-((2S)-2-methyl-1-oxobutyl)-alpha-L-manopyrannosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-6-deoxy-beta-D-galactopyranosyl)oxy)hexadecanoate, (11S)-Hydroxyhexadecanoic acid 11-O-alpha-L-rhamnopyranosyl-(1-3)-O-alpha-L-(2-O-(2S-methylbutyryl)-4-O-(2S-methylbutyryl))rhamnopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-beta-D-fucopyranoside-(1,3''-lactone), (11S)-Intramol. 1,3''-11-((O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-O-6-deoxy-2,4-bis-O-((2S)-2-methyl-1-oxobutyl)-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-6-deoxy-beta-D-galactopyranosyl)oxy)hexadecanoate, Hexadecanoic acid, 11-((O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-O-6-deoxy-2,4-bis-O-((2S)-2-methyl-1-oxobutyl)-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-6-deoxy-beta-D-galactopyranosyl)oxy)-, intramol. 1,3''-ester, (11S)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 294.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCCCCCCCCC2CCCCC2CC2CCCC(C1)C2CC1CCCC(CC2CCCCC2)C1 |
| Np Classifier Class | Resin glycosides |
| Deep Smiles | CCCCC[C@H]CCCCCCCCCC=O)O[C@@H]C[C@H]O[C@H][C@H]O%19)O[C@H]C)[C@@H][C@@H]6O))O)))))))O[C@H]CO))[C@H]6O)))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6OC=O)[C@H]CC))C)))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))OC=O)[C@H]CC))C |
| Heavy Atom Count | 71.0 |
| Classyfire Class | Saccharolipids |
| Scaffold Graph Node Level | OC1CCCCCCCCCCOC2OCCCC2OC2OCCC(O1)C2OC1CC(OC2CCCCO2)CCO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1610.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | [(2S,3S,4R,5R,6S)-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-6-[[(1S,3R,4S,5R,6R,8R,10S,22S,23R,24R)-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C50H86O21 |
| Scaffold Graph Node Bond Level | O=C1CCCCCCCCCCOC2OCCCC2OC2OCCC(O1)C2OC1CC(OC2CCCCO2)CCO1 |
| Inchi Key | DWBKNMQALHFQLC-NAJXRQGXSA-N |
| Rotatable Bond Count | 17.0 |
| Synonyms | 11(s)hydroxyhexadecanonic acid-11-o-alpha-l-rhamnopyranosyl(1-3)-o-alpha-l[2-o-(2s-methyl-butyryl)-4-o-(2s-methylbutyryl)](1-2)-o-beta-d-glucopyranosyl(1-2)-beta-fucopyranoside(1,3''-lactone), tricolorin a |
| Functional Groups | CC(=O)OC, CO, COC(C)=O, CO[C@@H](C)OC, CO[C@H](C)OC, C[C@H](OC)OC |
| Compound Name | [(2S,3S,4R,5R,6S)-2-Methyl-5-[(2S)-2-methylbutanoyl]oxy-6-[[(1S,3R,4S,5R,6R,8R,10S,22S,23R,24R)-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate |
| Exact Mass | 1022.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1022.57 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1023.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C50H86O21/c1-9-12-18-21-30-22-19-16-14-13-15-17-20-23-32(52)66-40-35(55)31(24-51)65-50(69-41-37(57)34(54)28(7)62-48(41)64-30)43(40)71-49-44(68-46(60)26(5)11-3)42(39(29(8)63-49)67-45(59)25(4)10-2)70-47-38(58)36(56)33(53)27(6)61-47/h25-31,33-44,47-51,53-58H,9-24H2,1-8H3/t25-,26-,27-,28+,29-,30-,31+,33-,34-,35+,36+,37-,38+,39-,40-,41+,42+,43?,44+,47-,48-,49-,50-/m0/s1 |
| Smiles | CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H]([C@H](O[C@H](C2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)OC(=O)[C@@H](C)CC)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)OC(=O)[C@@H](C)CC)O[C@@H]5[C@H]([C@H]([C@H](O[C@H]5O1)C)O)O)CO)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Tricolor (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Ipomoea Violacea (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Stictocardia Tiliifolia (Plant) Rel Props:Reference:ISBN:9788185042145