Solasodiene
PubChem CID: 495009
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| Compound Synonyms | Solasodiene, 3,5-Solasodiene, Dehydrosolasodine, Spirosola-3,5-diene, Spirosola-3,5-diene #, Solasodiene, 3-dehydroxy-, Solasodiene (not validated), 3,5-Solasodien, 3-dehydroxy-, 3,5-Solasodine, 3-dehydroxy-, CHEBI:181761, OYNIUJOJEWHJPN-UHFFFAOYSA-N, 5'-tetramethylspiro[[?]-2,2'-piperidine], 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-piperidine] |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 21.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | CCCCCNC6))OCCC5C))CCC5)CCC=CCC6CC%10)))C)CCC=C6))))))))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Solasodiene belongs to spirosolanes and derivatives class of compounds. Those are steroidal alkaloids with a structure containing a spirosolane skeleton. Siporosolane is a polycyclic compound that is characterized by a 1-oxa-6-azaspiro[4.5]decane moiety where the oxolane ring is fused to a docosahydronaphth[2,1:4',5']indene ring system. Spirosolane arises from the conversion of a cholestane side-chain into a bicyclic system containing a piperidine and a tetrahydrofuran ring. Solasodiene is practically insoluble (in water) and a very strong basic compound (based on its pKa). Solasodiene can be found in potato, which makes solasodiene a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)NC1 |
| Classyfire Subclass | Steroidal alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 756.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-piperidine] |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroidal alkaloids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H41NO |
| Scaffold Graph Node Bond Level | C1=CC2=CCC3C(CCC4C5CC6(CCCCN6)OC5CC43)C2CC1 |
| Inchi Key | OYNIUJOJEWHJPN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 3,5-Solasodien, 3-dehydroxy-, 3,5-Solasodiene, 3,5-Solasodine, 3-dehydroxy-, Solasodiene, 3-dehydroxy-, Spirosola-3,5-diene, solasodiene |
| Esol Class | Poorly soluble |
| Functional Groups | CC=CC(C)=CC, CNC(C)(C)OC |
| Compound Name | Solasodiene |
| Kingdom | Organic compounds |
| Exact Mass | 395.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 395.319 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 395.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H41NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24,28H,6,9-16H2,1-4H3 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC=C6)C)C)C)NC1 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Spirosolanes and derivatives |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Americanum (Plant) Rel Props:Reference:https://doi.org/10.1002/minf.201000163 - 2. Outgoing r'ship
FOUND_INto/from Solanum Aviculare (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/13757983 - 3. Outgoing r'ship
FOUND_INto/from Solanum Erianthum (Plant) Rel Props:Reference:ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all