Gitoroside
PubChem CID: 21117720
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| Compound Synonyms | Gitoroside, Gitoxigenin monodigitoxose, Gitoxigenin monodigitoxoside, EINECS 208-887-8, 545-27-7, DTXSID20202903, Card-20(22)-enolide, 3-((2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14,16-dihydroxy-, (3beta,5beta,16beta)-, 5beta-Card-20(22)-enolide, 3beta,14,16beta-trihydroxy-, digitoxoside, (3beta,5beta,16beta)-3-((2,6-Dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14,16-dihydroxycard-20(22)-enolide, (3beta,5beta,16beta)-3-[(2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy]-14,16-dihydroxycard-20(22)-enolide, 3-((3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-((2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl)oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-17-yl)-2H-furan-5-one, 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one, DTXCID10125394, 208-887-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | O=COCC=C5)[C@H][C@@H]O)C[C@][C@]5C)CC[C@H][C@H]6CC[C@H][C@]6C)CC[C@@H]C6)O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O))))))))))))))))))O |
| Heavy Atom Count | 37.0 |
| 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 | 952.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H44O8 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Inchi Key | IQOYEMCASBGLJD-XQZIZVGLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | gitoroside |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CO, C[C@H](OC)OC |
| Compound Name | Gitoroside |
| Exact Mass | 520.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 520.7 |
| 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/C29H44O8/c1-15-26(33)21(30)12-24(36-15)37-18-6-8-27(2)17(11-18)4-5-20-19(27)7-9-28(3)25(16-10-23(32)35-14-16)22(31)13-29(20,28)34/h10,15,17-22,24-26,30-31,33-34H,4-9,11-14H2,1-3H3/t15-,17-,18+,19+,20-,21+,22+,24+,25+,26-,27+,28-,29+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)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 Purpurea (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729