Cyclamiretin A
PubChem CID: 12305336
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| Compound Synonyms | Cyclamiretin A, 5172-34-9, (1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-2,10-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde, SCHEMBL1049154, NS00093729, Oleanan-29-al, 13,28-epoxy-3,16-dihydroxy-, (3beta,16alpha,20beta)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC23CCC4(CCCCC42)CCC13 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | O=C[C@@]C)CC[C@@][C@@H]C6)[C@]CC[C@H][C@@][C@@]6C[C@H]%10O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))OC5 |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC23OCC4(CCCCC42)CCC13 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 900.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-2,10-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O4 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C2CCC23OCC4(CCCCC42)CCC13 |
| Inchi Key | UBWMMEPLQFWYCH-GFRLSDCRSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | cyclamiretin a |
| Esol Class | Moderately soluble |
| Functional Groups | CC=O, CO, COC |
| Compound Name | Cyclamiretin A |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H48O4/c1-24(2)19-7-11-27(5)20(26(19,4)10-9-22(24)32)8-12-30-21-15-25(3,17-31)13-14-29(21,18-34-30)23(33)16-28(27,30)6/h17,19-23,32-33H,7-16,18H2,1-6H3/t19-,20+,21+,22-,23+,25-,26-,27+,28-,29+,30-/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(C[C@H]3O)C)C)(C)C)O)C)C=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Androsace Umbellata (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Cyclamen Hederifolium (Plant) Rel Props:Reference:ISBN:9788185042114