Lanadoxin
PubChem CID: 40855
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| Compound Synonyms | Lanadoxin, EINECS 258-734-4, Gitaloxigenin-mono-digitoxosid [German], BRN 0070815, Gitaloxigenin-mono-digitoxosid, 53735-73-2, 11014-58-7, 4-18-00-02466 (Beilstein Handbook Reference), Card-20(22)-enolide, 3-((2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-16-(formyloxy)-14-hydroxy-, (3-beta,5-beta,16-beta)-, DTXSID20911508, (3beta,5beta,16beta)-3-((2,6-Dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14,16-dihydroxycard-20(22)-enolide 16-formate, 3-[(2,6-Dideoxyhexopyranosyl)oxy]-16-(formyloxy)-14-hydroxycard-20(22)-enolide |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | O=COCC[C@][C@][C@H]5C=CC=O)OC5))))))C)CCCC6CC[C@H][C@]6C)CC[C@@H]C6)O[C@H]CCO)[C@@H]CO6)C))O))))))))))))))))))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,5R,10S,13R,14S,17R)-3-[(2R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] formate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H44O9 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Inchi Key | IOXIBFLACIBMNF-RBRVDKDNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | lanadoxin |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=CC(=O)OC1, CO, COC=O, CO[C@H](C)OC |
| Compound Name | Lanadoxin |
| Exact Mass | 548.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 548.7 |
| Gi Absorption | True |
| 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/C30H44O9/c1-16-27(34)22(32)12-25(38-16)39-19-6-8-28(2)18(11-19)4-5-21-20(28)7-9-29(3)26(17-10-24(33)36-14-17)23(37-15-31)13-30(21,29)35/h10,15-16,18-23,25-27,32,34-35H,4-9,11-14H2,1-3H3/t16?,18-,19+,20?,21?,22?,23?,25+,26+,27-,28+,29-,30+/m1/s1 |
| Smiles | CC1[C@H](C(C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC([C@@H]5C6=CC(=O)OC6)OC=O)O)C)C)O)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 Digitalis Lanata (Plant) Rel Props:Reference:ISBN:9788172361792