Mallotochroman
PubChem CID: 10003569
Connections displayed (default: 10).
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| Compound Synonyms | mallotochroman, CHEMBL490169 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[3-[(8-acetyl-5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C24H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVVSBQGSDGQWJC-UHFFFAOYSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -3.377 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.031 |
| Compound Name | Mallotochroman |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 444.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.195576000000001 |
| Inchi | InChI=1S/C24H28O8/c1-10-18(27)16(11(2)25)21(30)15(22(10)31-6)9-14-19(28)13-7-8-24(4,5)32-23(13)17(12(3)26)20(14)29/h27-30H,7-9H2,1-6H3 |
| Smiles | CC1=C(C(=C(C(=C1OC)CC2=C(C(=C3C(=C2O)CCC(O3)(C)C)C(=O)C)O)O)C(=O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mallotus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients