Solanolone
PubChem CID: 131751401
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| Compound Synonyms | Solanolone, CHEBI:174654, 3,4,7,10-tetrahydroxy-6-methyl-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCCC2C2CCCCC12 |
| Np Classifier Class | Podocarpane diterpenoids |
| Deep Smiles | OCCCCCC6O))cccC)ccc6C=O)C%10O)))))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Description | Constituent of potato tubers infected with Phoma exigua variety foveata. Solanolone is found in potato. |
| Scaffold Graph Node Level | OC1CC2CCCCC2C2CCCCC12 |
| Classyfire Subclass | Hydrophenanthrenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 398.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4,7,10-tetrahydroxy-6-methyl-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one |
| Prediction Hob | 1.0 |
| Class | Phenanthrenes and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.4 |
| Superclass | Benzenoids |
| Subclass | Hydrophenanthrenes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O5 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCCC2c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBBMNXMKZBEZIP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5333333333333333 |
| Rotatable Bond Count | 0.0 |
| Synonyms | solanolone |
| Esol Class | Soluble |
| Functional Groups | CO, cC(C)=O, cO |
| Compound Name | Solanolone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 278.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.0520848000000003 |
| Inchi | InChI=1S/C15H18O5/c1-6-4-8-9(5-11(6)17)14(19)13(18)7-2-3-10(16)15(20)12(7)8/h4-5,7,10,12-13,15-18,20H,2-3H2,1H3 |
| Smiles | CC1=CC2=C(C=C1O)C(=O)C(C3C2C(C(CC3)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Hydrophenanthrenes |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all