5,6,8-trimethoxy-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID: 11711100
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| Compound Synonyms | CHEMBL523790 |
|---|---|
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 541.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6,8-trimethoxy-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-2H-naphthalen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C22H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HDOLGKQZQAYPJH-UHFFFAOYSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -4.552 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.007 |
| Compound Name | 5,6,8-trimethoxy-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-2H-naphthalen-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.258353496551725 |
| Inchi | InChI=1S/C22H26O7/c1-24-15-10-17(26-3)16(25-2)9-13(15)12-7-8-14(23)21-18(27-4)11-19(28-5)22(29-6)20(12)21/h9-12H,7-8H2,1-6H3 |
| Smiles | COC1=CC(=C(C=C1C2CCC(=O)C3=C2C(=C(C=C3OC)OC)OC)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peperomia Pellucida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all