2-(4-Hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-7-olate
PubChem CID: 25200491
Connections displayed (default: 10).
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| Topological Polar Surface Area | 78.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-7-olate |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C21H21O5- |
| Prediction Swissadme | 1.0 |
| Inchi Key | YKGCBLWILMDSAV-UHFFFAOYSA-M |
| Fcsp3 | 0.2857142857142857 |
| Logs | -5.195 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.236 |
| Compound Name | 2-(4-Hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-7-olate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 353.139 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 353.139 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 353.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.685281261538462 |
| Inchi | InChI=1S/C21H22O5/c1-12(2)4-9-15-16(23)10-19(25-3)20-17(24)11-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,10,18,22-23H,9,11H2,1-3H3/p-1 |
| Smiles | CC(=CCC1=C2C(=C(C=C1[O-])OC)C(=O)CC(O2)C3=CC=C(C=C3)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients