Dongnoside B
PubChem CID: 192451
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| Compound Synonyms | Dongnoside B, 149664-93-7, Tigogenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-2)-(beta-D-glucopyranosyl-(1-3))-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranoside, 2-[6-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(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-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 414.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3C(CC4CCCCC4)CCCC3CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3)CC2)CC1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | OCCOCOCCCCCC6)CCCC6CCCC6CCC5CC)CO5)CCCCO6))C))))))))))C)))))))))C))))))CCC6OCOCCO))CCC6OCOCCO))CCC6O))O))OCOCC)CCC6O))O))O))))))))))))OCOCCO))CCC6O))O))O)))))))O)))))))O))O |
| Heavy Atom Count | 84.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OC3C(OC4CCCCO4)CCOC3OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)OC2)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-[6-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(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-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -2.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C57H94O27 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCC(OC3C(OC4CCCCO4)CCOC3OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)OC2)OC1 |
| Inchi Key | OFWRPYLODPDMMJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | dongnoside b |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC(C)(C)OC, COC(C)OC |
| Compound Name | Dongnoside B |
| Exact Mass | 1210.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1210.6 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1211.3 |
| 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/C57H94O27/c1-21-8-13-57(73-20-21)22(2)34-29(84-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)75-51-44(71)40(67)47(33(19-61)78-51)81-54-49(48(37(64)31(17-59)77-54)82-52-43(70)39(66)36(63)30(16-58)76-52)83-53-45(72)41(68)46(32(18-60)79-53)80-50-42(69)38(65)35(62)23(3)74-50/h21-54,58-72H,6-20H2,1-5H3 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)OC2C(C(C(C(O2)C)O)O)O)O)O)O)O)C)C)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 Agave Sisalana (Plant) Rel Props:Reference:ISBN:9788185042145