Cochinchinone C
PubChem CID: 70697833
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cochinchinone C, CHEMBL4436304, CHEBI:65648, Q27134118, An unnaturally cage xanthone from Cratoxylum cochinchinese, (1R,3aS,5R,12aS)-8-hydroxy-5-methoxy-3,3-dimethyl-1-(3-methylbut-2-en-1-yl)-3,3a,4,5-tetrahydro-7H-1,5-methanofuro[3,4-d]xanthene-7,13-dione, 8-hydroxy-13-methoxy-17,17-dimethyl-15-(3-methyl-2-butenyl)-3,16- dioxapentacyclo[11.4.1.0^2,11^.0^2,15^.0^4,9^]octadeca-4,6,8,11- tetraene-10-14-dione |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 882.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2S,13R,15R)-8-hydroxy-13-methoxy-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C24H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XWFNYKWKDWAAMZ-OWYCYUENSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.929 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.221 |
| Compound Name | Cochinchinone C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 410.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6091892 |
| Inchi | InChI=1S/C24H26O6/c1-13(2)9-10-23-20(27)22(28-5)11-14-19(26)18-15(25)7-6-8-16(18)29-24(14,23)17(12-22)21(3,4)30-23/h6-9,11,17,25H,10,12H2,1-5H3/t17-,22-,23-,24+/m0/s1 |
| Smiles | CC(=CC[C@]12C(=O)[C@]3(C[C@H]([C@]14C(=C3)C(=O)C5=C(C=CC=C5O4)O)C(O2)(C)C)OC)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cratoxylum Cochinchinense (Plant) Rel Props:Source_db:cmaup_ingredients