Isofucosterol glucoside
PubChem CID: 12895797
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| Compound Synonyms | Isofucosterol glucoside, CHEBI:172750, 2-[[10,13-dimethyl-17-[(E)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 |
| Np Classifier Class | Stigmastane steroids |
| Deep Smiles | OCCOCOCCCCC=CCCC6CCCC6CCC5CCC/C=CC))/CC)C)))))C))))))C))))))))C6))C))))))CCC6O))O))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Constituent of Lycopersicon esculentum (tomato). Isofucosterol glucoside is found in garden tomato. |
| Scaffold Graph Node Level | C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 |
| Classyfire Subclass | Stigmastanes and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 976.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[10,13-dimethyl-17-[(E)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Stigmastanes and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H58O6 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2C1 |
| Inchi Key | FHEBKVQDISXEGI-QPJQQBGISA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Synonyms | Isofucosterol glucoside, isofucosterol glucoside |
| Substituent Name | Polycyclic triterpenoid, Triterpenoid, Stigmastane-skeleton, C24-propyl-sterol-skeleton, Steroidal glycoside, Delta-5-steroid, O-glycosyl compound, Glycosyl compound, Oxane, Monosaccharide, Saccharide, Secondary alcohol, Polyol, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Alcohol, Aliphatic heteropolycyclic compound |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(C)C, CC=C(C)C, CO, COC(C)OC |
| Compound Name | Isofucosterol glucoside |
| Kingdom | Organic compounds |
| Exact Mass | 574.423 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.423 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 574.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h7,10,20-21,24-33,36-39H,8-9,11-19H2,1-6H3/b22-7+ |
| Smiles | C/C=C(\CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)/C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Stigmastanes and derivatives |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Calendula Officinalis (Plant) Rel Props:Reference:ISBN:9788185042084