Coleoside B
PubChem CID: 179289
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| Compound Synonyms | Coleoside B, 134515-66-5, p-Isopropyl catechol-4-O-beta-D-glucopyranosyl(12)-beta-D-galactopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2CC2CCCCC2)CC1 |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6)))))))[C@][C@H][C@]6O)CC)C)))O))O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2OCCCC2OC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 630.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-phenoxy-3-propan-2-yl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H32O12 |
| Scaffold Graph Node Bond Level | c1ccc(OC2OCCCC2OC2CCCCO2)cc1 |
| Inchi Key | CLEXUMAQDPYDCU-UTCUZKGZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | coleoside b |
| Esol Class | Very soluble |
| Functional Groups | CO, cO[C@H](OC)[C@](C)(O)O[C@@H](C)OC |
| Compound Name | Coleoside B |
| Exact Mass | 476.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.189 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 476.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C21H32O12/c1-10(2)20(28)13(9-23)32-19(30-11-6-4-3-5-7-11)21(29,18(20)27)33-17-16(26)15(25)14(24)12(8-22)31-17/h3-7,10,12-19,22-29H,8-9H2,1-2H3/t12-,13-,14-,15+,16-,17+,18+,19-,20+,21-/m1/s1 |
| Smiles | CC(C)[C@@]1([C@H](O[C@H]([C@]([C@H]1O)(O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC3=CC=CC=C3)CO)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Forskohlii (Plant) Rel Props:Reference:ISBN:9788185042145