(3R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8,9-tetrahydroxy-3-methyl-2,4-dihydroanthracen-1-one
PubChem CID: 163185227
Connections displayed (default: 10).
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| Topological Polar Surface Area | 98.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 694.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8,9-tetrahydroxy-3-methyl-2,4-dihydroanthracen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C25H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GUJKRVVBNWGDJR-AJQOZTQRSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.879 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.494 |
| Compound Name | (3R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8,9-tetrahydroxy-3-methyl-2,4-dihydroanthracen-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.924328666666668 |
| Inchi | InChI=1S/C25H30O5/c1-14(2)6-5-7-15(3)8-9-18-19(26)11-16-10-17-12-25(4,30)13-20(27)21(17)24(29)22(16)23(18)28/h6,8,10-11,26,28-30H,5,7,9,12-13H2,1-4H3/b15-8+/t25-/m1/s1 |
| Smiles | CC(=CCC/C(=C/CC1=C(C2=C(C3=C(C[C@@](CC3=O)(C)O)C=C2C=C1O)O)O)/C)C |
| Nring | 3.0 |
| 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