5,18-Dihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,10-diene-13,19,24,27-tetrone
PubChem CID: 15609522
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC(C1)C1C(C)C3CC14C(CCC1C3CCC3CCCC(C)C31)C(C)CC24 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | O=COCCCC6C))C)CCC6C)OC=O)C5O)CCCCCC%12=O))O%11)O))CC=CC6C)C=O)CC=C6 |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Constituent of Physalis alkekengi (winter cherry). Physalin M is found in fruits. |
| Scaffold Graph Node Level | OC1CC2CC(O1)C1OC(O)C3CCC4C(CCC5CCCC(O)C54)C4OC31C2C4O |
| Classyfire Subclass | Physalins and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,18-dihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,10-diene-13,19,24,27-tetrone |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H32O9 |
| Scaffold Graph Node Bond Level | O=C1CC2CC(O1)C1OC(=O)C3CCC4C5C(=O)CC=CC5=CCC4C4OC31C2C4=O |
| Inchi Key | DRSSQOIGUIMEGX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | Physalin M, physalin m(7-deoxyphysalin l) |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC1(O)OCCC1=O, CC=CC(C)=CC, CO, COC(C)=O |
| Compound Name | 5,18-Dihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,10-diene-13,19,24,27-tetrone |
| Exact Mass | 512.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 512.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H32O9/c1-13-21(31)35-18-12-23(13,2)19-20(30)27(34)16-9-8-14-6-5-7-17(29)24(14,3)15(16)10-11-26(33)22(32)36-25(18,4)28(19,26)37-27/h5-6,8,13,15-16,18-19,33-34H,7,9-12H2,1-4H3 |
| Smiles | CC1C(=O)OC2CC1(C3C(=O)C4(C5CC=C6C=CCC(=O)C6(C5CCC7(C3(C2(OC7=O)C)O4)O)C)O)C |
| 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:Reference:ISBN:9788172361150