Physalin O
PubChem CID: 495589
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| Compound Synonyms | Physalin O, (25S)-25,27-Dihydrophysalin A, 5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone, 120849-18-5, NSC661114, trihydroxy(tetramethyl)[?]tetrone, CHEBI:180760, 1H-7,15b-Epoxy-3,5-(epoxyethano)naphtho[2',1':6,7]cyclonona[1,2,3-cd]benzofuran-1,6,13,18(4H,10H)-tetrone, 2a,3,5,5a,7,7a,8,13a,13b,14,15,15a-dodecahydro-7,8,15a-trihydroxy-2a,5,13a,17-tetramethyl- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 3.0 |
| 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 | OCC=CCC=CC=O)C6CC%10CO)OCCC5=O))CC)CCC6C)OC=O)C9CC%15))O)))))OC=O)C6C)))))))))))))C |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Constituent of Physalis alkekengi (winter cherry). Physalin O 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 | 1300.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone |
| Prediction Hob | 0.0 |
| Class | Steroids and steroid derivatives |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Physalins and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H32O10 |
| Scaffold Graph Node Bond Level | O=C1CC2CC(O1)C1OC(=O)C3CCC4C5C(=O)C=CCC5=CCC4C4OC31C2C4=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | QFAOFAWTSOFSQA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.571 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 2.823 |
| Synonyms | (25S)-25,27-Dihydrophysalin A, Physalin O, (25S)-25,27-Dihydrophysalin a, physalin o[(25s), 25, 27-dihydrophysalin a] |
| Esol Class | Soluble |
| Functional Groups | CC1(O)OCCC1=O, CC=C(C)C, CC=CC(C)=O, CO, COC(C)=O |
| Compound Name | Physalin O |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 528.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.072934800000002 |
| Inchi | InChI=1S/C28H32O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5,7,10,12,14-15,17-19,29,34-35H,6,8-9,11H2,1-4H3 |
| Smiles | CC1C(=O)OC2CC1(C3C(=O)C4(C5C(CCC6(C3(C2(OC6=O)C)O4)O)C7(C(=CC5O)CC=CC7=O)C)O)C |
| Nring | 9.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Physalins and derivatives |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Alkekengi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all