Harunganol B
PubChem CID: 44349182
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| Compound Synonyms | HARUNGANOL B, CHEMBL126813, 1,6,8-trihydroxy-3-methyl-2,4,5-tris(3-methylbut-2-enyl)-10H-anthracen-9-one, SCHEMBL12774927, BDBM50060857, 84393-25-9, 1,3,8-trihydroxy-4,5,7-tris-(3,3-dimethylallyl)-6-methyl-anthrone, 1,6,8-Trihydroxy-3-methyl-2,4,5-tris-(3-methyl-but-2-enyl)-10H-anthracen-9-one, 4,5,7-trihydroxy-2-methyl-1,3,8-tris(3-methylbut-2-enyl)anthracen-10(9H)-one |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 812.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9BEG3 |
| Iupac Name | 1,6,8-trihydroxy-3-methyl-2,4,5-tris(3-methylbut-2-enyl)-10H-anthracen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 9.0 |
| Molecular Formula | C30H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BYQNZJZELQIDNF-UHFFFAOYSA-N |
| Fcsp3 | 0.3666666666666666 |
| Logs | -1.886 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.337 |
| Compound Name | Harunganol B |
| 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 | -8.224683270588237 |
| Inchi | InChI=1S/C30H36O4/c1-16(2)8-11-20-19(7)21(12-9-17(3)4)29(33)28-23(20)14-24-22(13-10-18(5)6)25(31)15-26(32)27(24)30(28)34/h8-10,15,31-33H,11-14H2,1-7H3 |
| Smiles | CC1=C(C2=C(C(=C1CC=C(C)C)O)C(=O)C3=C(C=C(C(=C3C2)CC=C(C)C)O)O)CC=C(C)C |
| 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;npass_chem_all