Corchorosol A
PubChem CID: 4254782
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| Compound Synonyms | Corchorosol A, CHEBI:169214, 3-[3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-uran-5-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | OCCCCCCC6O)CCCC%10CCCC6O)CCC5C=CC=O)OC5)))))))))C))))))))))OCCCO)CCO6)C))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Constituent of Corchorus olitorius (Jew's mallow). Corchorosol A is found in tea, herbs and spices, and green vegetables. |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 985.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Class | Steroids and steroid derivatives |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroid lactones |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H44O9 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KISYRRMFQYIIFQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.896551724137931 |
| Logs | -2.79 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.637 |
| Synonyms | Corchorosol A, Helveticosol, corchorosol-a |
| Substituent Name | Cardanolide-glycoside, Steroidal glycoside, 19-hydroxysteroid, Hydroxysteroid, 5-hydroxysteroid, Oxane, Monosaccharide, Saccharide, 2-furanone, Alpha,beta-unsaturated carboxylic ester, Enoate ester, Tertiary alcohol, Dihydrofuran, Cyclic alcohol, Secondary alcohol, Lactone, Carboxylic acid ester, 1,2-diol, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CO, COC(C)OC |
| Compound Name | Corchorosol A |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 536.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.9978044000000024 |
| Inchi | InChI=1S/C29H44O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,16,18-22,24-25,30-31,33-35H,3-10,12-15H2,1-2H3 |
| Smiles | CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)CO)O)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Cardenolide glycosides and derivatives |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Adonis Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Adonis Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Corchorus Capsularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Corchorus Olitorius (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 5. Outgoing r'ship
FOUND_INto/from Erysimum Cheiranthoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all