Scillarenin
PubChem CID: 12315393
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| Compound Synonyms | Scillarenin, beta-Scillarenin, Cardiogenin, Scillarenin A, 465-22-5, Scillarenine, 3beta-Scillarenin, Transvaalin aglycon, UNII-XIA96RSL6E, XIA96RSL6E, .beta.-Scillarenin, NSC 234669, 3.beta.-Scillarenin, 3beta,14-dihydroxybufa-4,20,22-trienolide, SCILLARENIN [MI], 5-[(3S,8R,9S,10R,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one, CHEBI:38248, 3-beta,14-Dihydroxybufa-4,20,22-trienolide, DTXSID60878661, NSC-234669, Bufa-4,20,22-trienolide, 3,14-dihydroxy-, (3-beta)-, Bufa-4,20,22-trienolide, 3beta,14-dihydroxy-, Bufa-4,20,22-trienolide, 3.beta.,14-dihydroxy-, Bufa-4,20,22-trienolide, 3,14-dihydroxy-, (3beta)-, BUFA-4,20,22-TRIENOLIDE, 3-beta,14-DIHYDROXY-, b-Scillarenin, 5-((3S,8R,9S,10R,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta(a)phenanthren-17-yl)pyran-2-one, 3,14-Dihydroxybufa-4,20,22-trienolide, SCHEMBL310193, DTXCID401016703, LMST01130003, XS173207, Q27117429, Bufa-4,20,22-trienolide, 3beta,14-dihydroxy-(8CI), Bufa-4,20,22-trienolide, 3,14-dihydroxy-, (3beta)-(9CI) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)CC1 |
| Np Classifier Class | Bufadienolides |
| Deep Smiles | O[C@H]CC[C@]C=C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5cccc=O)oc6))))))))))C)))))))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 794.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 5-[(3S,8R,9S,10R,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H32O4 |
| Scaffold Graph Node Bond Level | O=c1ccc(C2CCC3C2CCC2C4CCCC=C4CCC23)co1 |
| Inchi Key | OVUOVMIMOCJILI-KFZANIOBSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | cardiogenin, scillarenin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=CC, CO, c=O, coc |
| Compound Name | Scillarenin |
| Exact Mass | 384.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 384.5 |
| 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/C24H32O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,13-14,17-20,25,27H,4-5,7-12H2,1-2H3/t17-,18+,19-,20+,22-,23+,24-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O |
| 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 Crotalaria Juncea (Plant) Rel Props:Reference:ISBN:9788172362133 - 2. Outgoing r'ship
FOUND_INto/from Drimia Indica (Plant) Rel Props:Reference:ISBN:9788172362140; ISBN:9788185042114