3-(3,7-Dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-hydroxy-7-methoxychromen-4-one
PubChem CID: 44481785
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| Compound Synonyms | CHEMBL1077871 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 645.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P03372, Q92731 |
| Iupac Name | 3-(3,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-hydroxy-7-methoxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C21H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KGVYNCMLLUQNGS-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.365 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.648 |
| Compound Name | 3-(3,7-Dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-hydroxy-7-methoxychromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 384.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.906337942857144 |
| Inchi | InChI=1S/C21H20O7/c1-21(2)18(24)5-10-4-12(14(22)8-16(10)28-21)13-9-27-17-7-11(26-3)6-15(23)19(17)20(13)25/h4,6-9,18,22-24H,5H2,1-3H3 |
| Smiles | CC1(C(CC2=CC(=C(C=C2O1)O)C3=COC4=CC(=CC(=C4C3=O)O)OC)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Poeppigiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all