Chinenoside I
PubChem CID: 73817575
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| Compound Synonyms | Chinenoside I, CHEBI:192060, DTXSID901100115, 123941-66-2, 16-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-one, Furostan-6-one, 3-[(O-I+/--L-arabinopyranosyl-(1a6)-O-[I(2)-D-xylopyranosyl-(1a4)]-I(2)-D-glucopyranosyl)oxy]-26-(I(2)-D-glucopyranosyloxy)-22-hydroxy-, (3I(2),5I+/-,25R)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 363.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C(CCC3C4CC(CCCCCC5CCCCC5)CC4CC32)C2CCC(CC3CCC(CC4CCCCC4)C(CCC4CCCCC4)C3)CC12 |
| Np Classifier Class | Furostane steroids, Spirostane steroids |
| Deep Smiles | OCCOCOCCCCCO)OCCC5C))CCC5)CCC=O)CCC6CC%10)))C)CCCC6)OCOCCOCOCCCC6O))O))O)))))))CCC6O))O))OCOCCCC6O))O))O))))))))))))))))))))C))))))))C))))CCC6O))O))O |
| Heavy Atom Count | 72.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2C(CCC3C4CC(CCCCOC5CCCCO5)OC4CC32)C2CCC(OC3CCC(OC4CCCCO4)C(COC4CCCCO4)O3)CC12 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1850.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-one |
| Class | Steroids and steroid derivatives |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -2.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroidal glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C49H80O23 |
| Scaffold Graph Node Bond Level | O=C1CC2C(CCC3C4CC(CCCCOC5CCCCO5)OC4CC32)C2CCC(OC3CCC(OC4CCCCO4)C(COC4CCCCO4)O3)CC12 |
| Inchi Key | JLPOKVNPMNEDMF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | chinenoside i |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CO, COC(C)(C)O, COC(C)OC |
| Compound Name | Chinenoside I |
| Kingdom | Organic compounds |
| Exact Mass | 1036.51 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1036.51 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1037.099 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C49H80O23/c1-19(15-64-44-40(61)36(57)35(56)30(14-50)69-44)5-10-49(63)20(2)32-29(72-49)13-24-22-12-26(51)25-11-21(6-8-47(25,3)23(22)7-9-48(24,32)4)68-46-41(62)37(58)42(71-45-39(60)34(55)28(53)17-66-45)31(70-46)18-67-43-38(59)33(54)27(52)16-65-43/h19-25,27-46,50,52-63H,5-18H2,1-4H3 |
| Smiles | CC1C2C(CC3C2(CCC4C3CC(=O)C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)OC8C(C(C(CO8)O)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Steroidal saponins |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Allium Chinense (Plant) Rel Props:Reference:ISBN:9788185042138