Scillaridin A
PubChem CID: 11014
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| Compound Synonyms | Scillaridin A, 545-51-7, 5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one, BRN 0047346, Scillaridine, 14-Hydroxy-bufa-3,5,20,22-tetraenolide, Bufogenatetraen-(3,5,20,22)-olid [German], 14-Oxy-bufotetraen-(3,5,20,22)-olid [German], 14-Oxy-scilltetraen-(3,5,20,22)-olid [German], Bufogenatetraen-(3,5,20,22)-olid, 14-Oxy-bufotetraen-(3,5,20,22)-olid, 14-Oxy-scilltetraen-(3,5,20,22)-olid, 4-18-00-00682 (Beilstein Handbook Reference), BUFA-3,5,20,22-TETRAENOLIDE, 14-HYDROXY-, DTXSID00969683, FS61655, 14-Hydroxybufa-3,5,20,22-tetraenolide, 14beta-Hydroxybufa-3,5,20,22-tetraenolide |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)CC1 |
| Np Classifier Class | Bufadienolides |
| Deep Smiles | O=ccccco6))[C@H]CC[C@][C@]5C)CCCC6CC=C[C@]6C)CCC=C6)))))))))))))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 802.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H30O3 |
| Scaffold Graph Node Bond Level | O=c1ccc(C2CCC3C2CCC2C4CCC=CC4=CCC23)co1 |
| Inchi Key | KBOQXVVZFSWICE-BSKUUKNUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | scillaridin a |
| Esol Class | Moderately soluble |
| Functional Groups | CC=CC(C)=CC, CO, c=O, coc |
| Compound Name | Scillaridin A |
| Exact Mass | 366.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 366.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H30O3/c1-22-12-4-3-5-17(22)7-8-20-19(22)10-13-23(2)18(11-14-24(20,23)26)16-6-9-21(25)27-15-16/h3,5-7,9,15,18-20,26H,4,8,10-14H2,1-2H3/t18-,19?,20?,22+,23-,24+/m1/s1 |
| Smiles | C[C@]12CCC3C([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC=C5[C@@]3(CCC=C5)C |
| 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 Drimia Indica (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Ledebouria Revoluta (Plant) Rel Props:Reference:ISBN:9788172362140