(3S)-3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-6-methoxy-2,3-dihydrochromen-4-one
PubChem CID: 102477546
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-6-methoxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C17H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WZVYGIVWEHBCFU-VIFPVBQESA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -3.577 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.179 |
| Compound Name | (3S)-3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-6-methoxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 332.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6284096000000003 |
| Inchi | InChI=1S/C17H16O7/c1-23-17-12(20)6-13-14(16(17)22)15(21)9(7-24-13)4-8-2-3-10(18)11(19)5-8/h2-3,5-6,9,18-20,22H,4,7H2,1H3/t9-/m0/s1 |
| Smiles | COC1=C(C2=C(C=C1O)OC[C@@H](C2=O)CC3=CC(=C(C=C3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scilla Scilloides (Plant) Rel Props:Source_db:cmaup_ingredients