6-hydroxy-3,3-dimethyl-8-(3-methylbut-2-enyl)-7,11-dioxo-10-propan-2-ylidene-9H-chromeno[5,6-b]chromene-8-carboxylic acid
PubChem CID: 134153896
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| Compound Synonyms | CHEMBL3971406 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-3,3-dimethyl-8-(3-methylbut-2-enyl)-7,11-dioxo-10-propan-2-ylidene-9H-chromeno[5,6-b]chromene-8-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C27H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LDQJZNFZMIHMEW-UHFFFAOYSA-N |
| Fcsp3 | 0.3703703703703703 |
| Logs | -3.567 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.095 |
| Compound Name | 6-hydroxy-3,3-dimethyl-8-(3-methylbut-2-enyl)-7,11-dioxo-10-propan-2-ylidene-9H-chromeno[5,6-b]chromene-8-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 464.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 464.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.79513385882353 |
| Inchi | InChI=1S/C27H28O7/c1-13(2)7-10-27(25(31)32)12-16(14(3)4)21(29)24-20(27)22(30)19-17(28)11-18-15(23(19)33-24)8-9-26(5,6)34-18/h7-9,11,28H,10,12H2,1-6H3,(H,31,32) |
| Smiles | CC(=CCC1(CC(=C(C)C)C(=O)C2=C1C(=O)C3=C(O2)C4=C(C=C3O)OC(C=C4)(C)C)C(=O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Oligantha (Plant) Rel Props:Source_db:cmaup_ingredients