(1'S,2S,3'R,5'S,7'R,10'R,12'R,14'R,15'S,18'R,19'R,22'S,23'R)-10',22'-dihydroxy-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-14'-carbaldehyde
PubChem CID: 44387915
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| Compound Synonyms | CHEMBL360322, BDBM50277170, 10.14272/YLDBWOUPHZGCJG-IGACXKNBSA-N.1, doi:10.14272/YLDBWOUPHZGCJG-IGACXKNBSA-N.1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CC5CC6C(CCCC67CCCC7)CC5CC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | O=C[C@]C[C@H]O[C@]O)[C@H]O[C@@H]6C[C@@H]%10CC[C@@H][C@@H]%14CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))))O[C@@H]C[C@@]6NCCS5))))))C |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CC5OC6C(OCCC67NCCS7)OC5CC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Uniprot Id | n.a., P46531 |
| Iupac Name | (1'S,2S,3'R,5'S,7'R,10'R,12'R,14'R,15'S,18'R,19'R,22'S,23'R)-10',22'-dihydroxy-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-14'-carbaldehyde |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H43NO8S |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CC5OC6C(OCCC67NCCS7)OC5CC4CCC23)CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YLDBWOUPHZGCJG-IGACXKNBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8709677419354839 |
| Logs | -4.076 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.97 |
| Synonyms | voruscharin |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=CC(=O)OC1, CC=O, CO, O[C@@]12OCCO[C@@H]1OCC[C@@]21NCCS1 |
| Compound Name | (1'S,2S,3'R,5'S,7'R,10'R,12'R,14'R,15'S,18'R,19'R,22'S,23'R)-10',22'-dihydroxy-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-14'-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 589.271 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 589.271 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 589.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.322056200000001 |
| Inchi | InChI=1S/C31H43NO8S/c1-17-13-30(32-9-10-41-30)31(36)26(38-17)39-23-12-19-3-4-22-21(28(19,16-33)14-24(23)40-31)5-7-27(2)20(6-8-29(22,27)35)18-11-25(34)37-15-18/h11,16-17,19-24,26,32,35-36H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23-,24-,26+,27-,28-,29+,30+,31-/m1/s1 |
| Smiles | C[C@@H]1C[C@]2([C@]3([C@@H](O1)O[C@@H]4C[C@@H]5CC[C@@H]6[C@@H]([C@]5(C[C@H]4O3)C=O)CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)NCCS2 |
| 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 Asclepias Curassavica (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Calotropis Gigantea (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Calotropis Procera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all