Digalonin
PubChem CID: 184971
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| Compound Synonyms | 89590-96-5, Digalonin, DTXSID101098984, I(2)-D-Galactopyranoside, (3I(2),5I+/-,15I(2),25R)-15-hydroxyspirostan-3-yl O-I(2)-D-glucopyranosyl-(1a3)-O-I(2)-D-galactopyranosyl-(1a2)-O-[I(2)-D-xylopyranosyl-(1a3)]-O-I(2)-D-glucopyranosyl-(1a4)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 434.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC(CC3C(CC4CCCCC4)CCCC3CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3)C2)CC1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | OCCOCOCCCCCC6)CCCC6CCCC6CO)CC5CC)CO5)CCCCO6))C))))))))))C)))))))))C))))))CCC6OCOCCO))CCC6OCOCCO))CCC6O))OCOCCO))CCC6O))O))O)))))))O)))))))OCOCCCC6O))O))O)))))))O)))))))O))O |
| Heavy Atom Count | 84.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCOC(OC3C(OC4CCCCO4)CCOC3OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2190.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(3-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -2.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C56H92O28 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCOC(OC3C(OC4CCCCO4)CCOC3OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2)OC1 |
| Inchi Key | AGVYYJNBERMZEI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | digalonin |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC(C)(C)OC, COC(C)OC |
| Compound Name | Digalonin |
| Exact Mass | 1212.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1212.58 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1213.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 37.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C56H92O28/c1-20-7-12-56(74-18-20)21(2)31-45(84-56)37(66)32-24-6-5-22-13-23(8-10-54(22,3)25(24)9-11-55(31,32)4)75-50-42(71)39(68)44(30(17-60)79-50)80-53-48(47(36(65)29(16-59)78-53)82-49-40(69)33(62)26(61)19-73-49)83-52-43(72)46(35(64)28(15-58)77-52)81-51-41(70)38(67)34(63)27(14-57)76-51/h20-53,57-72H,5-19H2,1-4H3 |
| Smiles | CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)O)C)OC1 |
| 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:ISBN:9788172361792