Physalin G
PubChem CID: 56683730
Connections displayed (default: 10).
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| Compound Synonyms | Physalin G, CHEBI:69020, CHEMBL1835434, Q27137364, 69913-56-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC3C1CCC14CC5(C(CCC6C7C(C)CCCC7CCC61)C(C)CC25)C3C4C |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | O[C@H]C[C@@H][C@@H][C@]C6=CC=CC6=O))))))C))CC[C@][C@]O[C@@]8OC[C@H][C@][C@H]8C7=O)))C)C[C@H][C@@]%10C)OC%13=O))))OC6=O))))))))))))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCCC2CCC3C(CCC4C(O)OC5C6CC7C(COC38OC45C7C8O)C(O)O6)C12 |
| Classyfire Subclass | Physalins and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2S,5S,8S,9R,15S,17R,18R,21S,24R,26S,27S)-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,13-diene-4,10,22,29-tetrone |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H30O10 |
| Scaffold Graph Node Bond Level | O=C1OC2CC3C1COC14OC5(C(CCC6C7C(=O)C=CC=C7CCC61)C(=O)OC25)C3C4=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | CGVBSJOSWAZUIF-IOMVKLDJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.837 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.232 |
| Synonyms | physalin g |
| Esol Class | Soluble |
| Functional Groups | CC1=CC=CC(=O)C1, CO, COC(C)=O, CO[C@@]1(C)OCCC1=O |
| Compound Name | Physalin G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 526.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.953335600000002 |
| Inchi | InChI=1S/C28H30O10/c1-23-10-18-25(3)28-19(23)20(31)27(38-28,35-11-15(23)21(32)36-18)14-9-16(29)13-5-4-6-17(30)24(13,2)12(14)7-8-26(28,34)22(33)37-25/h4-6,12,14-16,18-19,29,34H,7-11H2,1-3H3/t12-,14+,15-,16-,18+,19-,23+,24+,25-,26+,27+,28-/m0/s1 |
| Smiles | C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@](O5)([C@@H]7C[C@@H](C8=CC=CC(=O)[C@@]8([C@H]7CC[C@]6(C(=O)O4)O)C)O)OC[C@H]2C(=O)O3)C |
| Nring | 8.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Lemmoni (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Achillea Pratensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Alcea Nudiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Anaphalis Margaritacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Arum Montanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Boronia Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Campanula Pendula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Capparis Angulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Carissa Spinarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Chloranthus Holostegius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Chlorella Pyrenoidosa (Plant) Rel Props:Source_db:npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Cinnamomum Pedunculatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Clerodendrum Infortunatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Corydalis Crystallina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Dysosma Pleiantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Eucalyptus Campanulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Euphorbia Cattimandoo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Hemiphragma Heterophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Klaseopsis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Lasianthus Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Lomandra Hastilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Mercurialis Leiocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Neolitsea Sericea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Ochradenus Baccatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Physalis Alkekengi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Physalis Angulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Plantago Ovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Podocarpus Sellowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Primula Denticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Rubus Foliolosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Teucrium Cossonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Thuja Dolabrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Turnera Ulmifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all