(1S,2R,4R,6S,11R,12S,15R,18S,19R,20R,21S,23R,26R)-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacont-8-ene-10,16,25,30-tetrone
PubChem CID: 101528280
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC3C1CCC14CC5(C(CCC6C1CC1CC17CCCC(C)C67)C(C)CC25)C3C4C |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | O=CO[C@@H]C[C@@][C@@H]6CO[C@@]C=O)[C@H]7[C@@][C@@]%11C)OC=O)[C@@]5O)CC[C@H][C@H]%12C[C@H]O[C@@]3[C@]7C)C=O)C=CC6)))))))))))))))))O5))))))))C |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCCC23OC2CC2C(CCC4C(O)OC5C6CC7C(COC28OC45C7C8O)C(O)O6)C13 |
| Classyfire Subclass | Physalins and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2R,4R,6S,11R,12S,15R,18S,19R,20R,21S,23R,26R)-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacont-8-ene-10,16,25,30-tetrone |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H30O10 |
| Scaffold Graph Node Bond Level | O=C1OC2CC3C1COC14OC5(C(CCC6C1CC1OC17CC=CC(=O)C67)C(=O)OC25)C3C4=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | VSLWNSSUMFSGFF-KPUAKRLCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.883 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.071 |
| Synonyms | physalin f |
| Esol Class | Soluble |
| Functional Groups | CC=CC(C)=O, CO, COC(C)=O, CO[C@@]1(C)OCCC1=O, C[C@H]1O[C@@]1(C)C |
| Compound Name | (1S,2R,4R,6S,11R,12S,15R,18S,19R,20R,21S,23R,26R)-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacont-8-ene-10,16,25,30-tetrone |
| 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 | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.199035600000002 |
| Inchi | InChI=1S/C28H30O10/c1-22-10-17-24(3)28-18(22)19(30)27(38-28,34-11-14(22)20(31)35-17)13-9-16-26(36-16)7-4-5-15(29)23(26,2)12(13)6-8-25(28,33)21(32)37-24/h4-5,12-14,16-18,33H,6-11H2,1-3H3/t12-,13+,14+,16+,17+,18+,22+,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]8[C@]9(O8)CC=CC(=O)[C@@]9([C@H]7CC[C@@]6(C(=O)O4)O)C)OC[C@@H]2C(=O)O3)C |
| Nring | 9.0 |
| 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 Physalis Alkekengi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Physalis Angulata (Plant) Rel Props:Reference:ISBN:9788172362461 - 3. Outgoing r'ship
FOUND_INto/from Physalis Edulis (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Physalis Indica (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Physalis Ixocarpa (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Physalis Longifolia (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Physalis Micrantha (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Physalis Minima (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Physalis Peruviana (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Physalis Philadelphica (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Physalis Pubescens (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Physalis Solanaceus (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Physalis Sordida (Plant) Rel Props:Reference: