8
PubChem CID: 21595190
Connections displayed (default: 10).
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| Compound Synonyms | 8, A,9, A-Epoxycoleon-U-quinone, CHEMBL516515, 8alpha,9alpha-epoxycoleon U-quinone, HY-N10564, CS-0611084 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 860.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,2S,10R)-8,13-dihydroxy-2,6,6-trimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadeca-7,12-diene-9,11,14-trione |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AEXKDWVVGVHVQM-ZCNNSNEGSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.784 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.341 |
| Compound Name | 8, A,9, A-Epoxycoleon-U-quinone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8292172000000013 |
| Inchi | InChI=1S/C20H24O6/c1-9(2)10-11(21)16(25)20-18(5)8-6-7-17(3,4)13(18)12(22)15(24)19(20,26-20)14(10)23/h9,21-22H,6-8H2,1-5H3/t18-,19+,20-/m0/s1 |
| Smiles | CC(C)C1=C(C(=O)[C@]23[C@]4(CCCC(C4=C(C(=O)[C@@]2(C1=O)O3)O)(C)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients