Crosatoside B
PubChem CID: 129626611
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| Compound Synonyms | crosatoside B, CHEBI:134473, 139742-28-2, 2-(4-hydroxyphenyl)ethyl alpha-L-rhamnosyl-(1->2)-beta-D-glucoside, 2-(4-hydroxyphenyl)ethyl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside, 2-(4-hydroxyphenyl)ethyl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside, 2-(4-hydroxyphenyl)ethyl alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside, DTXSID101317704, 2-(4-Hydroxyphenyl)ethyl a-L-rhamnosyl-(1->2)-b-D-glucoside, 2-(4-Hydroxyphenyl)ethyl I+--L-rhamnosyl-(1->2)-I2-D-glucoside, 2-(4-Hydroxyphenyl)ethyl a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside, 2-(4-Hydroxyphenyl)ethyl I+--L-rhamnopyranosyl-(1->2)-I2-D-glucopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCC2CCCCC2CC2CCCCC2)CC1 |
| Np Classifier Class | Phenylethanoids |
| Deep Smiles | OC[C@H]O[C@@H]OCCcccccc6))O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(CCOC2OCCCC2OC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 543.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H30O11 |
| Scaffold Graph Node Bond Level | c1ccc(CCOC2OCCCC2OC2CCCCO2)cc1 |
| Inchi Key | BMZAMCOQJLZXCY-QLDOSHOCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | crosatoside b |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@@H](C)OC, CO[C@H](C)OC, cO |
| Compound Name | Crosatoside B |
| Exact Mass | 446.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 446.4 |
| 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/C20H30O11/c1-9-13(23)15(25)17(27)19(29-9)31-18-16(26)14(24)12(8-21)30-20(18)28-7-6-10-2-4-11(22)5-3-10/h2-5,9,12-27H,6-8H2,1H3/t9-,12+,13-,14+,15+,16-,17+,18+,19-,20+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OCCC3=CC=C(C=C3)O)CO)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylethanoids (C6-C2) |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Reference:ISBN:9788172362133; ISBN:9788185042145