(1R,2S,5R,8S,9R,17R,18S,21R,24R,26S,27S)-5-hydroxy-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-11,14-diene-4,10,22,29-tetrone
PubChem CID: 101650337
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 1.0 |
| 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=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]%12CC=C[C@]6C)C=O)C=CC6))))))))))))))))O5))))))))C |
| Heavy Atom Count | 37.0 |
| 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 | 1300.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,5R,8S,9R,17R,18S,21R,24R,26S,27S)-5-hydroxy-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-11,14-diene-4,10,22,29-tetrone |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H30O9 |
| Scaffold Graph Node Bond Level | O=C1OC2CC3C1COC14OC5(C(CCC6C7C(=O)C=CCC7=CCC61)C(=O)OC25)C3C4=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | HVTFEHJSUSPQBK-FMPMANLDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.849 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.569 |
| Synonyms | physalin b |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CC=CC(C)=O, CO, COC(C)=O, CO[C@@]1(C)OCCC1=O |
| Compound Name | (1R,2S,5R,8S,9R,17R,18S,21R,24R,26S,27S)-5-hydroxy-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-11,14-diene-4,10,22,29-tetrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 510.5 |
| 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 |
| Esol | -3.5156418000000027 |
| Inchi | InChI=1S/C28H30O9/c1-23-11-18-25(3)28-19(23)20(30)27(37-28,34-12-16(23)21(31)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)22(32)36-25/h4,6-7,14-16,18-19,33H,5,8-12H2,1-3H3/t14-,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]7CC=C8CC=CC(=O)[C@@]8([C@H]7CC[C@@]6(C(=O)O4)O)C)OC[C@@H]2C(=O)O3)C |
| Nring | 8.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| 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 Indica (Plant) Rel Props:Reference:ISBN:9788172362461 - 4. Outgoing r'ship
FOUND_INto/from Physalis Minima (Plant) Rel Props:Reference:ISBN:9788185042114