Manglupenone
PubChem CID: 131751009
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| Compound Synonyms | Manglupenone, CHEBI:175521, 1-(3-hydroxyprop-1-en-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,11b,12,13b-decahydro-1H-cyclopenta[a]chrysen-9-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 |
| Np Classifier Class | Lupane triterpenoids |
| Deep Smiles | OCC=C)CCCCC5C=CCCCC6C)CC%10)))C)CCCC6C)C=CC=O)C6C)C)))))))))))))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of the stem bark of Mangifera indica variety Dusehri. Manglupenone is found in fruits. |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 923.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3-hydroxyprop-1-en-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,11b,12,13b-decahydro-1H-cyclopenta[a]chrysen-9-one |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H44O2 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(CCC3C4CCC5CCCC5C4=CCC23)C1 |
| Inchi Key | ZQIULKXWJGSFAC-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | Manglupenone, manglupenone(lup-20(29)-en-3-on-30-ol) |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, CC=CC(C)=O, CO |
| Compound Name | Manglupenone |
| Kingdom | Organic compounds |
| Exact Mass | 436.334 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.334 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 436.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H44O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h8,12,14,20,22-23,25,31H,1,9-11,13,15-18H2,2-7H3 |
| Smiles | CC1(C2CCC3(C(C2(C=CC1=O)C)CC=C4C3(CCC5(C4C(CC5)C(=C)CO)C)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Triterpenoids |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Reference:ISBN:9788172362461