Scilliphaeoside
PubChem CID: 12315402
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| Compound Synonyms | Scillipheoside, SCILLIPHAEOSIDE, Scilliphaosid, 21256-71-3, SCILLIPHAOSIDE, 1RD23DNN41, Scilliphaosid [German], UNII-1RD23DNN41, BRN 0071892, 4-18-00-02590 (Beilstein Handbook Reference), 3-beta-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-12-beta,14-dihydroxybufa-4,20,22-trienolide, Bufa-4,20,22-trienolide, 3-beta-((6-deoxy-alpha-L-mannopyranosyl)oxy)-12-beta,14-dihydroxy-, BUFA-4,20,22-TRIENOLIDE, 3-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-12,14-DIHYDROXY-, (3.BETA.,12.BETA.)-, 5-((3S,8R,9S,10R,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta(a)phenanthren-17-yl)pyran-2-one, 5-[(3S,8R,9S,10R,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one, Q27252791, BUFA-4,20,22-TRIENOLIDE, 3-((6-DEOXY-ALPHA-L-MANNOPYRANOSYL)OXY)-12,14-DIHYDROXY-, (3BETA,12BETA)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)CC1 |
| Np Classifier Class | Bufadienolides |
| Deep Smiles | O[C@H][C@H]O[C@H]CC[C@]C=C6)CC[C@@H][C@@H]6C[C@@H]O)[C@][C@]6O)CC[C@@H]5cccc=O)oc6))))))))))C)))))))))C))))))O[C@H][C@@H][C@H]6O))O))C |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | 5-[(3S,8R,9S,10R,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H42O9 |
| Scaffold Graph Node Bond Level | O=c1ccc(C2CCC3C2CCC2C4CCC(OC5CCCCO5)C=C4CCC23)co1 |
| Inchi Key | ZBAPFMPUNXTWQQ-PVLLBMPJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | scilliphaeoside |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CO, CO[C@@H](C)OC, c=O, coc |
| Compound Name | Scilliphaeoside |
| Exact Mass | 546.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 546.6 |
| 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 |
| Inchi | InChI=1S/C30H42O9/c1-15-24(33)25(34)26(35)27(38-15)39-18-8-10-28(2)17(12-18)5-6-20-21(28)13-22(31)29(3)19(9-11-30(20,29)36)16-4-7-23(32)37-14-16/h4,7,12,14-15,18-22,24-27,31,33-36H,5-6,8-11,13H2,1-3H3/t15-,18-,19+,20+,21-,22+,24-,25+,26+,27-,28-,29-,30-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)O)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 Drimia Indica (Plant) Rel Props:Reference:ISBN:9788172362140