Sambacolignoside
PubChem CID: 13995443
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| Compound Synonyms | Sambacolignoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 318.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCC(CC23CCC(C4CCCCC4)C2CCC3C2CCCCC2)C1)CC1CCCC(CC2CCCCC2)C1C |
| Np Classifier Class | Secoiridoid monoterpenoids |
| Deep Smiles | OCCOCOCOC=CC/C/6=CC)))CC=O)OCCOCOCCOCC5COC8cccccc6)OC)))O)))))))))cccccc6)OC)))O))))))))))CCC6O))O))O))))))))))C=O)OC))))))))CCC6O))O))O |
| Heavy Atom Count | 65.0 |
| Classyfire Class | Lignan glycosides |
| Description | Isolated from leaves of Jasminum sambac (Arabian jasmine). Sambacolignoside is found in tea and herbs and spices. |
| Scaffold Graph Node Level | CC1C(CC(O)OCC2CCCC(OC34COC(C5CCCCC5)C3COC4C3CCCCC3)O2)CCOC1OC1CCCCO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (5E)-4-[2-[[6-[[3,6-bis(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| Class | Lignan glycosides |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | -2.2 |
| Superclass | Lignans, neolignans and related compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C43H54O22 |
| Scaffold Graph Node Bond Level | C=C1C(CC(=O)OCC2CCCC(OC34COC(c5ccccc5)C3COC4c3ccccc3)O2)C=COC1OC1CCCCO1 |
| Inchi Key | URBPIXMUXQEKHZ-DENHBWNVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 16.0 |
| Synonyms | Methyl (3E)-4-{2-[(6-{[1,4-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-oxoethyl}-3-ethylidene-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid, sambacolignoside, sambacolignoside (a secoiridoid glycoside) |
| Esol Class | Soluble |
| Functional Groups | C/C=C1CC(C(=O)OC)=COC1OC(C)OC, CO, COC, COC(C)=O, COC(C)OC, cO, cOC |
| Compound Name | Sambacolignoside |
| Kingdom | Organic compounds |
| Exact Mass | 922.311 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 922.311 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 922.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C43H54O22/c1-5-20-21(22(39(54)57-4)14-60-40(20)64-41-35(52)33(50)31(48)28(13-44)62-41)12-30(47)58-16-29-32(49)34(51)36(53)42(63-29)65-43-17-61-37(18-6-8-24(45)26(10-18)55-2)23(43)15-59-38(43)19-7-9-25(46)27(11-19)56-3/h5-11,14,21,23,28-29,31-38,40-42,44-46,48-53H,12-13,15-17H2,1-4H3/b20-5+ |
| Smiles | C/C=C/1\C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(C(C(O3)OC45COC(C4COC5C6=CC(=C(C=C6)O)OC)C7=CC(=C(C=C7)O)OC)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Lignan glycosides |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Jasminum Sambac (Plant) Rel Props:Reference:ISBN:9788172361150