Ajugose
PubChem CID: 441421
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| Compound Synonyms | Ajugose, 512-72-1, CHEBI:28554, (2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, C08238, alpha-Galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-glucosyl-(1-2)-beta-fructose, alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-alpha-D-Galp-(1-6)-alpha-D-Galp-(1->6)-alpha-D-Glcp-(1->2)-beta-D-Fruf, beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside, AC1L9B4V, (2S,3R,4S,5R,6R)-2-(((2R,3R,4S,5R,6S)-6-(((2R,3R,4S,5R,6S)-6-(((2R,3R,4S,5R,6S)-6-(((2R,3S,4S,5R,6R)-6-((2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methoxy)-3,4,5-trihydroxyoxan-2-yl)methoxy)-3,4,5-trihydroxyoxan-2-yl)methoxy)-3,4,5-trihydroxyoxan-2-yl)methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, D-AJUGOSE, CPD-8066, HY-N12154, DA-50285, CS-0892541, E89021, Q9142974, alpha-D-Glucopyranoside, beta-D-fructofuranosyl O-alpha-D-galactopyranosyl-(1-->6)-O-alpha-D-galactopyranosyl-(1-->6)-O-alpha-D-galactopyranosyl-(1-->6)-O-alpha-D-galactopyranosyl-(1-->6)-, beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf, beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-alpha-D-Glcp-(12)-beta-D-Fruf |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 506.0 |
| Hydrogen Bond Donor Count | 20.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CCC3CCCC(CCC4CCCC(CCC5CCCC(CC6CCCC6)C5)C4)C3)C2)CC1 |
| Np Classifier Class | Polysaccharides |
| Deep Smiles | OC[C@H]O[C@@][C@H][C@@H]5O))O))CO))O[C@H]O[C@H]CO[C@H]O[C@H]CO[C@H]O[C@H]CO[C@H]O[C@H]CO[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 67.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OCC2CCCC(OCC3CCCC(OCC4CCCC(OCC5CCCC(OC6CCCO6)O5)O4)O3)O2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1530.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 29.0 |
| Iupac Name | (2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -12.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H62O31 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2CCCC(OCC3CCCC(OCC4CCCC(OCC5CCCC(OC6CCCO6)O5)O4)O3)O2)OC1 |
| Inchi Key | NCIHJQNXRKJRMJ-HKJJPIHFSA-N |
| Rotatable Bond Count | 17.0 |
| Synonyms | ajugose |
| Functional Groups | CO, CO[C@H](C)OC, C[C@](C)(OC)O[C@H](C)OC |
| Compound Name | Ajugose |
| Exact Mass | 990.328 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 990.328 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 990.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H62O31/c37-1-8-14(40)20(46)25(51)31(61-8)57-3-10-15(41)21(47)26(52)32(62-10)58-4-11-16(42)22(48)27(53)33(63-11)59-5-12-17(43)23(49)28(54)34(64-12)60-6-13-18(44)24(50)29(55)35(65-13)67-36(7-39)30(56)19(45)9(2-38)66-36/h8-35,37-56H,1-7H2/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18-,19-,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+/m1/s1 |
| Smiles | C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)O[C@]6([C@H]([C@@H]([C@H](O6)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Saccharides |
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