1-[(1S,2R)-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]-4,5,7-trihydroxy-2-methylanthracene-9,10-dione
PubChem CID: 163023909
Connections displayed (default: 10).
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| Topological Polar Surface Area | 182.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[(1S,2R)-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]-4,5,7-trihydroxy-2-methylanthracene-9,10-dione |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 7.9 |
| Is Pains | True |
| Molecular Formula | C40H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DEIAURZCOQHYNK-CKJSXWJWSA-N |
| Fcsp3 | 0.275 |
| Rotatable Bond Count | 7.0 |
| Compound Name | 1-[(1S,2R)-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]-4,5,7-trihydroxy-2-methylanthracene-9,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 678.246 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 678.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 678.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.888750800000002 |
| Inchi | InChI=1S/C40H38O10/c1-18(2)7-6-8-19(3)9-10-50-23-12-21-13-24-32(38(47)31(21)28(44)16-23)29(45)17-40(5,49)36(24)30-20(4)11-26(42)34-35(30)37(46)25-14-22(41)15-27(43)33(25)39(34)48/h7,9,11-16,36,41-44,47,49H,6,8,10,17H2,1-5H3/b19-9+/t36-,40+/m0/s1 |
| Smiles | CC1=CC(=C2C(=C1[C@@H]3C4=CC5=CC(=CC(=C5C(=C4C(=O)C[C@@]3(C)O)O)O)OC/C=C(\C)/CCC=C(C)C)C(=O)C6=C(C2=O)C(=CC(=C6)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Psorospermum Febrifugum (Plant) Rel Props:Source_db:cmaup_ingredients