Pikuroside
PubChem CID: 132472101
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| Compound Synonyms | Pikuroside, 231280-24-3, beta-D-Glucopyranoside, (3R,5S,5aS,6R,7S,8R,8aS)-hexahydro-8,8a- dihydroxy-7-((4-hydroxy-3-methoxybenzoyl)oxy)-3,6-methano-1H-cyclopenta(e)(1,3)dioxepin-5-yl |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CC2CCC3CC(CC4CCCCC4)C2C1C3)C1CCCCC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@@H]O[C@H]O[C@@H]O[C@H]OC[C@][C@@H]7[C@@H]C7)[C@@H][C@H]5O))OC=O)cccccc6)OC)))O))))))))))O))))))))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OC1CC2COC3CC1C2C(OC1CCCCO1)O3)C1CCCCC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 829.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,4S,5R,6S,7R,8S,9S)-4,5-dihydroxy-9-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-6-yl] 4-hydroxy-3-methoxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -2.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H30O14 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2COC3CC1C2C(OC1CCCCO1)O3)c1ccccc1 |
| Inchi Key | DTNNYXMHYVWWHO-RYLNZNLUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | pikuroside |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@@H](C)O[C@H](C)O[C@H](C)OC, cC(=O)OC, cO, cOC |
| Compound Name | Pikuroside |
| Exact Mass | 530.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 530.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C23H30O14/c1-32-11-4-8(2-3-10(11)25)20(30)36-18-9-5-13-33-7-23(31,19(18)29)14(9)21(35-13)37-22-17(28)16(27)15(26)12(6-24)34-22/h2-4,9,12-19,21-22,24-29,31H,5-7H2,1H3/t9-,12+,13-,14-,15+,16-,17+,18+,19-,21+,22-,23-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C(=O)O[C@H]2[C@@H]3C[C@@H]4OC[C@@]([C@H]3[C@@H](O4)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)([C@@H]2O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurroa (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075