4,5,10-Trihydroxy-7-methyl-1,1,6-tris(3-methylbut-2-enyl)-3-[[1,8,9-trihydroxy-6-methyl-4,4,7-tris(3-methylbut-2-enyl)-3-oxoanthracen-2-yl]methyl]anthracen-2-one
PubChem CID: 127030167
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| Compound Synonyms | CHEMBL3781970 |
|---|---|
| Topological Polar Surface Area | 156.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1980.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5,10-trihydroxy-7-methyl-1,1,6-tris(3-methylbut-2-enyl)-3-[[1,8,9-trihydroxy-6-methyl-4,4,7-tris(3-methylbut-2-enyl)-3-oxoanthracen-2-yl]methyl]anthracen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 16.8 |
| Molecular Formula | C61H72O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PBSCQWFUELRSOB-UHFFFAOYSA-N |
| Fcsp3 | 0.3770491803278688 |
| Logs | -2.7 |
| Rotatable Bond Count | 14.0 |
| Logd | 6.1 |
| Compound Name | 4,5,10-Trihydroxy-7-methyl-1,1,6-tris(3-methylbut-2-enyl)-3-[[1,8,9-trihydroxy-6-methyl-4,4,7-tris(3-methylbut-2-enyl)-3-oxoanthracen-2-yl]methyl]anthracen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 932.523 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 932.523 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 933.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -15.88487455362319 |
| Inchi | InChI=1S/C61H72O8/c1-32(2)15-17-42-38(13)27-40-29-46-50(56(66)48(40)52(42)62)54(64)44(58(68)60(46,23-19-34(5)6)24-20-35(7)8)31-45-55(65)51-47(61(59(45)69,25-21-36(9)10)26-22-37(11)12)30-41-28-39(14)43(18-16-33(3)4)53(63)49(41)57(51)67/h15-16,19-22,27-30,62-67H,17-18,23-26,31H2,1-14H3 |
| Smiles | CC1=CC2=CC3=C(C(=C(C(=O)C3(CC=C(C)C)CC=C(C)C)CC4=C(C5=C(C=C6C=C(C(=C(C6=C5O)O)CC=C(C)C)C)C(C4=O)(CC=C(C)C)CC=C(C)C)O)O)C(=C2C(=C1CC=C(C)C)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Harungana Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients