Cardenolide 2
PubChem CID: 388098
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| Compound Synonyms | Cardenolide 2, NSC682561, CHEMBL2004236, NSC-682561, NCI60_029564 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | O=C[C@]CC[C@@H]C[C@@]6O)C=C[C@@H][C@@H]%10CC[C@][C@]6O)CC[C@H]5C=CC=O)OC5)))))))))C))))))))))OCCCO)CCO6)C))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,5R,8R,9S,10S,13R,14S,17S)-3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H40O9 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C4C=CC5CC(OC6CCCCO6)CCC5C4CCC23)CO1 |
| Inchi Key | YRCCUUYOXFAUMW-NYCXNGLCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | cardeonlides |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CC=CC, CC=O, CO, COC(C)OC |
| Compound Name | Cardenolide 2 |
| Exact Mass | 532.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 532.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H40O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h5,9,11,15-16,18-22,24-25,31,33-35H,3-4,6-8,10,12-14H2,1-2H3/t16?,18-,19-,20-,21+,22?,24?,25?,26+,27-,28-,29-/m0/s1 |
| Smiles | CC1C(C(CC(O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@@H](CC[C@@]5([C@@H]4C=C[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O |
| 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 Alliaria Petiolata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279