Cyclamigenin D
PubChem CID: 177130
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| Compound Synonyms | 20475-74-5, Cyclamigenin D, Pridentigenin A, DTXSID80942651, 3-Hydroxy-29,29-dimethoxy-13,28-epoxyoleanan-16-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CCC4CCCCC4C3CCC23CCC12CCCCC23 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | COC[C@@]C)CC[C@@][C@@H]C6)[C@]CC[C@H][C@@][C@@]6CC%10=O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))OC5))))))))OC |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C3CCC4CCCCC4C3CCC23OCC12CCCCC23 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 974.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,4S,5R,8R,10S,13R,14R,17S,18R,20S)-20-(dimethoxymethyl)-10-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H52O5 |
| Scaffold Graph Node Bond Level | O=C1CC2C3CCC4CCCCC4C3CCC23OCC12CCCCC23 |
| Inchi Key | VJTHGWPCJWOKLN-WIFRURKKSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | pridentigenin a |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CO, COC, COC(C)OC |
| Compound Name | Cyclamigenin D |
| Exact Mass | 516.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.381 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 516.799 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C32H52O5/c1-26(2)20-9-13-29(5)21(28(20,4)12-11-23(26)33)10-14-32-22-17-27(3,25(35-7)36-8)15-16-31(22,19-37-32)24(34)18-30(29,32)6/h20-23,25,33H,9-19H2,1-8H3/t20-,21+,22+,23-,27-,28-,29+,30-,31+,32-/m0/s1 |
| Smiles | C[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(CC3=O)C)C)(C)C)O)C)C(OC)OC |
| 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 Primula Denticulata (Plant) Rel Props:Reference:ISBN:9788185042114