3,8,9-Trihydroxy-6-methyl-4,4,5-tris(3-methylbut-2-enyl)anthracen-1(4H)-one
PubChem CID: 77325
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| Compound Synonyms | Harunganin, 3736-60-5, 3,8,9-Trihydroxy-6-methyl-4,4,5-tris(3-methylbut-2-enyl)anthracen-1(4H)-one, 4,5,10-trihydroxy-7-methyl-1,1,8-tris(3-methylbut-2-enyl)anthracen-2-one, EINECS 223-106-0, 4,5,10-trihydroxy-7-methyl-1,1,8-tris(3-methylbut-2-en-1-yl)anthracen-2(1h)-one, CHEMBL495269, SCHEMBL2018167, DTXSID30958469, STXNXYCDWWHABB-UHFFFAOYSA-N, XH166731, NS00045084 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 859.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5,10-trihydroxy-7-methyl-1,1,8-tris(3-methylbut-2-enyl)anthracen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.4 |
| Molecular Formula | C30H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SWTXVTYSWPYCIX-UHFFFAOYSA-N |
| Fcsp3 | 0.3666666666666666 |
| Logs | -4.168 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.78 |
| Compound Name | 3,8,9-Trihydroxy-6-methyl-4,4,5-tris(3-methylbut-2-enyl)anthracen-1(4H)-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 460.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.998453858823531 |
| Inchi | InChI=1S/C30H36O4/c1-17(2)8-9-21-20(7)14-24(31)27-22(21)15-23-28(29(27)34)25(32)16-26(33)30(23,12-10-18(3)4)13-11-19(5)6/h8,10-11,14-16,31-32,34H,9,12-13H2,1-7H3 |
| Smiles | CC1=CC(=C2C(=C1CC=C(C)C)C=C3C(=C2O)C(=CC(=O)C3(CC=C(C)C)CC=C(C)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Harungana Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients