(11I(2))-11,21-Dihydroxygammaceran-1-one
PubChem CID: 162922773
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| Compound Synonyms | DTXSID901288347, (11I(2))-11,21-Dihydroxygammaceran-1-one, 87018-23-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCC3C4CCC5CCCCC5C4CCC3C12 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OCCCCC)CCCCC6CCC%10CC%14CC)C=O)CCCC6CC%10)))C)C)))))))C))C)))))C)C))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC2CCC3C4CCC5CCCCC5C4CCC3C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 845.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10,14-dihydroxy-4,4,6a,6b,9,9,12a,14b-octamethyl-3,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydro-2H-picen-1-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O3 |
| Scaffold Graph Node Bond Level | O=C1CCCC2CCC3C4CCC5CCCCC5C4CCC3C12 |
| Inchi Key | GGVUQGXIFKUXHY-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | coriandrinonediol |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | (11I(2))-11,21-Dihydroxygammaceran-1-one |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H50O3/c1-25(2)13-11-23(33)30(8)19(25)9-16-29(7)24(30)18(31)17-21-27(5)14-12-22(32)26(3,4)20(27)10-15-28(21,29)6/h18-22,24,31-32H,9-17H2,1-8H3 |
| Smiles | CC1(CCC(=O)C2(C1CCC3(C2C(CC4C3(CCC5C4(CCC(C5(C)C)O)C)C)O)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788185042114