Amazoquinone
PubChem CID: 44559090
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| Compound Synonyms | AMAZOQUINONE, CHEMBL517612, BDBM50478876, (6aS,6aS,6bR,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydro-6aH-picene-2,6,10-trione, 222176-40-1 |
|---|---|
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | n.a., P15121 |
| Iupac Name | (6aS,6aS,6bR,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydro-6aH-picene-2,6,10-trione |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C28H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VLFARXJZJZUOGT-OPNCVHMMSA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -4.723 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.088 |
| Compound Name | Amazoquinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 436.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.444870400000001 |
| Inchi | InChI=1S/C28H36O4/c1-15-11-22-25(3,14-21(15)31)7-9-28(6)24-20(30)12-17-16(2)23(32)19(29)13-18(17)26(24,4)8-10-27(22,28)5/h12-13,15,22,24,32H,7-11,14H2,1-6H3/t15-,22-,24-,25+,26+,27+,28-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4([C@H]3C(=O)C=C5C4=CC(=O)C(=C5C)O)C)C)C)(CC1=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Retusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all