4,5,10-Trihydroxy-7-methyl-1,1-bis(3-methylbut-2-enyl)-3-[[1,8,9-trihydroxy-6-methyl-4,4-bis(3-methylbut-2-enyl)-3-oxoanthracen-2-yl]methyl]anthracen-2-one
PubChem CID: 163067211
Connections displayed (default: 10).
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| Topological Polar Surface Area | 156.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5,10-trihydroxy-7-methyl-1,1-bis(3-methylbut-2-enyl)-3-[[1,8,9-trihydroxy-6-methyl-4,4-bis(3-methylbut-2-enyl)-3-oxoanthracen-2-yl]methyl]anthracen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 13.0 |
| Molecular Formula | C51H56O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AYMOLQPRYLJIGX-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.105 |
| Rotatable Bond Count | 10.0 |
| Logd | 5.017 |
| Compound Name | 4,5,10-Trihydroxy-7-methyl-1,1-bis(3-methylbut-2-enyl)-3-[[1,8,9-trihydroxy-6-methyl-4,4-bis(3-methylbut-2-enyl)-3-oxoanthracen-2-yl]methyl]anthracen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 796.398 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 796.398 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 797.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -12.915053657627121 |
| Inchi | InChI=1S/C51H56O8/c1-26(2)11-15-50(16-12-27(3)4)36-23-32-19-30(9)21-38(52)40(32)46(56)42(36)44(54)34(48(50)58)25-35-45(55)43-37(24-33-20-31(10)22-39(53)41(33)47(43)57)51(49(35)59,17-13-28(5)6)18-14-29(7)8/h11-14,19-24,52-57H,15-18,25H2,1-10H3 |
| 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)C)C(C4=O)(CC=C(C)C)CC=C(C)C)O)O)C(=C2C(=C1)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dryobalanops Oblongifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pittocaulon Velatum (Plant) Rel Props:Source_db:cmaup_ingredients