Goshonoside F3
PubChem CID: 131752349
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Goshonoside F3, CHEBI:185435, [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,4a-dimethyl-6-methylidene-5-[(Z)-3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate, 3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,4a-dimethyl-5-[(3Z)-3-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-3-en-1-yl]-6-methylidene-decahydronaphthalene-1-carboxylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2C(C(C)CC3CCCCC3)CCCC2C1CCCCCCC1CCCCC1 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | OCCOCOC/C=CCCCC=C)CCCC6C)CCCC6C)C=O)OCOCCO))CCC6O))O))O)))))))))))))))))))/C)))))CCC6O))O))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Rubus foliolosus (Ceylon raspberry). Goshonoside F3 is found in fruits. |
| Scaffold Graph Node Level | CC1CCC2C(C(O)OC3CCCCO3)CCCC2C1CCCCCOC1CCCCO1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,4a-dimethyl-6-methylidene-5-[(Z)-3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H52O13 |
| Scaffold Graph Node Bond Level | C=C1CCC2C(C(=O)OC3CCCCO3)CCCC2C1CCC=CCOC1CCCCO1 |
| Inchi Key | DQBCTTXPKJBNHF-YBEGLDIGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | Goshonoside F3, 3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,4a-dimethyl-5-[(3Z)-3-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-3-en-1-yl]-6-methylidene-decahydronaphthalene-1-carboxylic acid, goshonoside f3 |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, C=C(C)C, CO, COC(C)OC, COC(C)OC(C)=O |
| Compound Name | Goshonoside F3 |
| Kingdom | Organic compounds |
| Exact Mass | 644.341 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 644.341 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 644.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C32H52O13/c1-16(10-13-42-28-26(39)24(37)22(35)19(14-33)43-28)6-8-18-17(2)7-9-21-31(18,3)11-5-12-32(21,4)30(41)45-29-27(40)25(38)23(36)20(15-34)44-29/h10,18-29,33-40H,2,5-9,11-15H2,1,3-4H3/b16-10- |
| Smiles | C/C(=C/COC1C(C(C(C(O1)CO)O)O)O)/CCC2C(=C)CCC3C2(CCCC3(C)C(=O)OC4C(C(C(C(O4)CO)O)O)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Diterpene glycosides |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Rubus Foliolatus (Plant) Rel Props:Reference:ISBN:9788185042145