Cochinchinoxanthone
PubChem CID: 53355017
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| Compound Synonyms | Cochinchinoxanthone, CHEBI:67545, CHEMBL1782238, (1S,3aR,5R,12aR)-8,10-dihydroxy-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, (1R,2R,13R,15S)-6,8-dihydroxy-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, (1R,2R,13R,15S)-6,8-dihydroxy-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, (1S,3aR,5R,12aR)-8,10-dihydroxy-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, BDBM50346333, Q27136014, (1S,3aR,5R,12aR)-3,3a,4,5-tetrahydro-8,10-dihydroxy-3,3-dimethyl-1-(3-methyl-2-buten-1-yl)-1, 5-methano-1H,7H-furo[3,4-d]xanthene-7,13-dione |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 851.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | Q04206, P18031 |
| Iupac Name | (1R,2R,13R,15S)-6,8-dihydroxy-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 |
| Target Id | NPT178 |
| Xlogp | 3.5 |
| Molecular Formula | C23H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XCRBRZWMQVMPIY-OJVGWFQVSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -4.347 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.948 |
| Compound Name | Cochinchinoxanthone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 396.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.511425248275864 |
| Inchi | InChI=1S/C23H24O6/c1-11(2)5-6-22-20(27)12-7-14-19(26)18-15(25)9-13(24)10-16(18)28-23(14,22)17(8-12)21(3,4)29-22/h5,7,9-10,12,17,24-25H,6,8H2,1-4H3/t12-,17+,22+,23-/m0/s1 |
| Smiles | CC(=CC[C@@]12C(=O)[C@@H]3C[C@@H]([C@@]14C(=C3)C(=O)C5=C(C=C(C=C5O4)O)O)C(O2)(C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cratoxylum Arborescens (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Cratoxylum Cochinchinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cratoxylum Formosum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Cratoxylum Maingayi (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Cratoxylum Pruniflorum (Plant) Rel Props:Reference: