3-{[Hexopyranosyl-(1->4)hexopyranosyl-(1->4)-6-deoxy-3-O-methylhexopyranosyl]oxy}-14,16-dihydroxycard-20(22)-enolide
PubChem CID: 202540
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| Compound Synonyms | DTXSID40911449, 3-{[Hexopyranosyl-(1->4)hexopyranosyl-(1->4)-6-deoxy-3-O-methylhexopyranosyl]oxy}-14,16-dihydroxycard-20(22)-enolide |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 293.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCCCC7)CC6)CC5)CC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | COCCO)COCCCCCC6)CCCC6CCCC6O)CCC5C=CC=O)OC5))))))O))))C)))))))))C))))))OCC6OCOCCO))CCC6O))O))OCOCCO))CCC6O))O))O))))))))))))C |
| Heavy Atom Count | 61.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[3-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-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 | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -2.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H66O19 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1 |
| Inchi Key | QCLOKNWFEAWYLG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | gitostin |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CO, COC, COC(C)OC |
| Compound Name | 3-{[Hexopyranosyl-(1->4)hexopyranosyl-(1->4)-6-deoxy-3-O-methylhexopyranosyl]oxy}-14,16-dihydroxycard-20(22)-enolide |
| Exact Mass | 874.42 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 874.42 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 875.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C42H66O19/c1-17-34(60-38-32(51)30(49)35(25(15-44)59-38)61-37-31(50)29(48)28(47)24(14-43)58-37)36(54-4)33(52)39(56-17)57-20-7-9-40(2)19(12-20)5-6-22-21(40)8-10-41(3)27(18-11-26(46)55-16-18)23(45)13-42(22,41)53/h11,17,19-25,27-39,43-45,47-53H,5-10,12-16H2,1-4H3 |
| Smiles | CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)O)O)C)C)O)OC)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)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 Digitalis Purpurea (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729