Xanthanthusin H
PubChem CID: 10094991
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| Compound Synonyms | XANTHANTHUSIN H, CHEMBL464227, UUVKKHSAZOSIOH-RQEJEBGASA-, InChI=1/C24H28O8/c1-11(10-31-12(2)25)14-17(27)15-16(19(29)21(14)32-13(3)26)24(6)9-7-8-23(4,5)22(24)20(30)18(15)28/h11,30H,7-10H2,1-6H3/t11?,24-/m1/s1 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(4bS)-3-acetyloxy-9-hydroxy-4b,8,8-trimethyl-1,4,10-trioxo-6,7-dihydro-5H-phenanthren-2-yl]propyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C24H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UUVKKHSAZOSIOH-RQEJEBGASA-N |
| Fcsp3 | 0.5416666666666666 |
| Logs | -3.791 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.03 |
| Compound Name | Xanthanthusin H |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 444.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 444.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2661760000000015 |
| Inchi | InChI=1S/C24H28O8/c1-11(10-31-12(2)25)14-17(27)15-16(19(29)21(14)32-13(3)26)24(6)9-7-8-23(4,5)22(24)20(30)18(15)28/h11,30H,7-10H2,1-6H3/t11?,24-/m1/s1 |
| Smiles | CC(COC(=O)C)C1=C(C(=O)C2=C(C1=O)C(=O)C(=C3[C@@]2(CCCC3(C)C)C)O)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all