Sibiricoside A
PubChem CID: 46173928
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| Compound Synonyms | Sibiricoside A, 2-(4-(16-(3,4-dihydroxy-5-(5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-6-(hydroxymethyl)oxan-2-yl)oxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-en-6-yl)-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, 2-[4-[16-[3,4-dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, CHEBI:81168, C17536, Q27155123 |
|---|---|
| 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(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCCC(CC9CCCCC9)C8CC8CCCCC8)CC7)CC6CCC54)C3C2)CC1 |
| Np Classifier Class | Furostane steroids |
| Deep Smiles | OCCOCOCCCCC=CCCC6CCCC6CCC5CC)CO5)OC))CCCCOCOCCO))CCC6O))O))O)))))))C))))))))))C))))))))C6))C))))))CCC6OCOCCO))CCC6OCOCCO))CCC6O))O))O)))))))OCOCCCC6O))O))O)))))))O)))))))O))O |
| Heavy Atom Count | 85.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CO5)CC4CCC23)O1)COC1CCCCO1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2220.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4-[16-[3,4-dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -3.2 |
| Is Pains | False |
| Gsk 4 400 Rule | False |
| Molecular Formula | C57H94O28 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3CCC(OC4OCCC(OC5CCCCO5)C4OC4CCCCO4)CO3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1 |
| Inchi Key | OTWKACNCVAYEGM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 19.0 |
| Synonyms | sibiricoside a |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)(C)OC, COC(C)OC |
| Compound Name | Sibiricoside A |
| Exact Mass | 1226.59 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1226.59 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1227.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 35.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C57H94O28/c1-22(20-75-50-44(71)40(67)37(64)31(16-58)78-50)8-13-57(74-5)23(2)35-30(85-57)15-28-26-7-6-24-14-25(9-11-55(24,3)27(26)10-12-56(28,35)4)77-52-46(73)42(69)47(34(19-61)81-52)82-54-49(84-53-45(72)41(68)38(65)32(17-59)79-53)48(39(66)33(18-60)80-54)83-51-43(70)36(63)29(62)21-76-51/h6,22-23,25-54,58-73H,7-21H2,1-5H3 |
| Smiles | CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)OC |
| 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 Polygonatum Cirrhifolium (Plant) Rel Props:Reference:ISBN:9788185042145