Isocudraxanthone K
PubChem CID: 44426653
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| Compound Synonyms | isocudraxanthone K, CHEMBL390040, 5,8,10-trihydroxy-3,3-dimethyl-9-(2-methylbut-3-en-2-yl)pyrano(2,3-c)xanthen-7-one, 5,8,10-trihydroxy-3,3-dimethyl-9-(2-methylbut-3-en-2-yl)pyrano[2,3-c]xanthen-7-one, BDBM50217273, 904910-63-0 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 712.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q64133 |
| Iupac Name | 5,8,10-trihydroxy-3,3-dimethyl-9-(2-methylbut-3-en-2-yl)pyrano[2,3-c]xanthen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C23H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DKKSZAXBHZPWMV-UHFFFAOYSA-N |
| Fcsp3 | 0.2608695652173913 |
| Logs | -3.47 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.337 |
| Compound Name | Isocudraxanthone K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 394.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.202463979310346 |
| Inchi | InChI=1S/C23H22O6/c1-6-22(2,3)17-13(24)10-15-16(19(17)27)18(26)12-9-14(25)21-11(20(12)28-15)7-8-23(4,5)29-21/h6-10,24-25,27H,1H2,2-5H3 |
| Smiles | CC1(C=CC2=C3C(=CC(=C2O1)O)C(=O)C4=C(O3)C=C(C(=C4O)C(C)(C)C=C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cudrania Tricuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all