1-(3,4-Dihydroxy-5-methoxyphenyl)-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-1,4-dihydronaphthalene-2-carboxylic acid
PubChem CID: 4486826
Connections displayed (default: 10).
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| Topological Polar Surface Area | 177.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 631.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3,4-dihydroxy-5-methoxyphenyl)-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-1,4-dihydronaphthalene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C20H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGFBYAIGHPJFFJ-UHFFFAOYSA-N |
| Fcsp3 | 0.35 |
| Logs | -2.421 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.087 |
| Compound Name | 1-(3,4-Dihydroxy-5-methoxyphenyl)-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-1,4-dihydronaphthalene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 422.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0106932 |
| Inchi | InChI=1S/C20H22O10/c1-29-14-5-10-7-19(27,8-21)20(28,18(25)26)16(11(10)6-12(14)22)9-3-13(23)17(24)15(4-9)30-2/h3-6,16,21-24,27-28H,7-8H2,1-2H3,(H,25,26) |
| Smiles | COC1=CC(=CC(=C1O)O)C2C3=CC(=C(C=C3CC(C2(C(=O)O)O)(CO)O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baileya Pleniradiata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helenium Autumnale (Plant) Rel Props:Source_db:cmaup_ingredients