Coroloside
PubChem CID: 4873003
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| Compound Synonyms | Coroloside, CHEBI:168153, 3-[14-hydroxy-3-[4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-uran-5-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | OCCOCOCCO)CCOC6C)))OCCCCCC6)CCCC6CCCC6O)CCC5C=CC=O)OC5)))))))))C)))))))))C)))))))))))CCC6O))O))O |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Constituent of Corchorus olitorius (Jew's mallow). Coroloside is found in tea, herbs and spices, and green vegetables. |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[14-hydroxy-3-[4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H54O12 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 |
| Inchi Key | BKLVUVLBSZAKIF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | Coroloside, coroloside |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=CC(=O)OC1, CO, COC(C)OC |
| Compound Name | Coroloside |
| Exact Mass | 666.362 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 666.362 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 666.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H54O12/c1-17-31(47-32-30(41)29(40)28(39)25(15-36)46-32)24(37)14-27(44-17)45-20-6-9-33(2)19(13-20)4-5-23-22(33)7-10-34(3)21(8-11-35(23,34)42)18-12-26(38)43-16-18/h12,17,19-25,27-32,36-37,39-42H,4-11,13-16H2,1-3H3 |
| Smiles | CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC7C(C(C(C(O7)CO)O)O)O |
| 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 Corchorus Olitorius (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279