Codisterol
PubChem CID: 13833114
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| Compound Synonyms | Codisterol, Ergosta-5,25-dien-3beta-ol, 52936-69-3, (3S,8S,9S,10R,13R,14S,17R)-17-((2R,5S)-5,6-dimethylhept-6-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-ol, (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, DTXSID501318542, LMST01031028 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Cholestane steroids |
| Deep Smiles | O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CC[C@@H]C=C)C))C))))C))))))C))))))))C6))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Codisterol belongs to ergosterols and derivatives class of compounds. Those are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Thus, codisterol is considered to be a sterol lipid molecule. Codisterol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Codisterol can be found in muskmelon and watermelon, which makes codisterol a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Ergostane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 661.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Ergostane steroids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H46O |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3CCCC3C2C1 |
| Inchi Key | IBAFJAONJZIYIT-ZRUUVFCLSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | codisterol |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, CO |
| Compound Name | Codisterol |
| Kingdom | Organic compounds |
| Exact Mass | 398.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.355 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 398.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,19-20,22-26,29H,1,7-8,10-17H2,2-6H3/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1 |
| Smiles | C[C@H](CC[C@H](C)C(=C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Ergosterols and derivatives |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Citrullus Lanatus (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cucumis Melo (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cucumis Sativus (Plant) Rel Props:Reference:https://doi.org/10.1002/minf.201000163 - 4. Outgoing r'ship
FOUND_INto/from Cucurbita Maxima (Plant) Rel Props:Reference:ISBN:9788172361792 - 5. Outgoing r'ship
FOUND_INto/from Cucurbita Moschata (Plant) Rel Props:Reference:The Unani Pharmacopoeia of India Part-1 Volume-6 - 6. Outgoing r'ship
FOUND_INto/from Cucurbita Pepo (Plant) Rel Props:Reference:ISBN:9788185042138 - 7. Outgoing r'ship
FOUND_INto/from Lagenaria Siceraria (Plant) Rel Props:Reference:ISBN:9788172361792 - 8. Outgoing r'ship
FOUND_INto/from Psilotum Nudum (Plant) Rel Props:Reference:ISBN:9788185042145