Bufadienolide
PubChem CID: 46173848
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| Compound Synonyms | Bufadienolide, bufa-20,22-dienolide, SCHEMBL4984207, CHEBI:80798, C16921 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)CC1 |
| Np Classifier Class | Bufadienolides |
| Deep Smiles | O=ccccco6))[C@H]CC[C@H][C@]5C)CC[C@H][C@H]6CCC[C@]6C)CCCC6 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 661.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 5-[(8R,9S,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H34O2 |
| Scaffold Graph Node Bond Level | O=c1ccc(C2CCC3C2CCC2C4CCCCC4CCC23)co1 |
| Inchi Key | YBPMPRDOWHIVNA-XTBIJCDISA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | bufadienolide |
| Esol Class | Poorly soluble |
| Functional Groups | c=O, coc |
| Compound Name | Bufadienolide |
| Exact Mass | 354.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 354.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H34O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h6,11,15,17-21H,3-5,7-10,12-14H2,1-2H3/t17?,18-,19+,20+,21-,23-,24+/m0/s1 |
| Smiles | C[C@]12CC[C@H]3[C@H]([C@H]1CC[C@@H]2C4=COC(=O)C=C4)CCC5[C@@]3(CCCC5)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 Mimosa Pudica (Plant) Rel Props:Reference:ISBN:9770972795006