Pteroside Z
PubChem CID: 169737
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| Compound Synonyms | Pteroside Z, 35943-37-4, 2,2,5,7-tetramethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3H-inden-1-one, 29G7YK9PJX, DTXSID60957349, CHEBI:172631, 1H-Inden-1-one, 6-(2-(beta-D-glucopyranosyl)oxy)-2,3-dihydro-2,2,5,7-tetramethyl-, 6-(2-(beta-D-Glucopyranosyl)oxy)-2,3-dihydro-2,2,5,7-tetramethyl-1H-inden-1-one, 1H-Inden-1-one, 6-[2-(beta-D-glucopyranosyloxy)ethyl]-2,3-dihydro-2,2,5,7-tetramethyl-, 2-(2,2,4,6-Tetramethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)ethyl hexopyranoside, 6-[2-(beta-D-Glucopyranosyloxy)ethyl]-2,3-dihydro-2,2,5,7-tetramethyl-1H-inden-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCC(CCCC3CCCCC3)CC12 |
| Np Classifier Class | Illudalane sesquiterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OCCccC)cccc6C))C=O)CC5)C)C)))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC2CCC(CCOC3CCCCO3)CC12 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2,2,5,7-tetramethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3H-inden-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H30O7 |
| Scaffold Graph Node Bond Level | O=C1CCc2ccc(CCOC3CCCCO3)cc21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QFXWNTWJLHHEKX-UVNCQSPWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.875 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.493 |
| Synonyms | pteroside z |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, cC(C)=O |
| Compound Name | Pteroside Z |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 394.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 394.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.9395482285714287 |
| Inchi | InChI=1S/C21H30O7/c1-10-7-12-8-21(3,4)19(26)15(12)11(2)13(10)5-6-27-20-18(25)17(24)16(23)14(9-22)28-20/h7,14,16-18,20,22-25H,5-6,8-9H2,1-4H3/t14-,16-,17+,18-,20-/m1/s1 |
| Smiles | CC1=CC2=C(C(=C1CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)C(=O)C(C2)(C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Lactiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Attalea Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Catalpa Ovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Hassaku (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Coutarea Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Crepidiastrum Sonchifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Dipsacus Asper (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Duguetia Calycina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Eriostemon Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Garcinia Pyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Greenwayodendron Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Hymenothrix Wislizenii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Hypolepis Punctata (Plant) Rel Props:Reference:ISBN:9770972795006 - 14. Outgoing r'ship
FOUND_INto/from Jacaranda Chelonia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Ophryosporus Floribundus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Payena Lucida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Phalaris Canariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Plumbagella Micrantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Pteridium Aquilinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Rivina Humilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Samadera Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all