2H-1-Benzopyran-2-one, 4-(3,4-dihydroxyphenyl)-6-hydroxy-7-methoxy-
PubChem CID: 5318262
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| Compound Synonyms | 3'-Hydroxymelanettin, 200391-95-3, 2H-1-Benzopyran-2-one, 4-(3,4-dihydroxyphenyl)-6-hydroxy-7-methoxy-, CHEMBL2397756, DTXSID60415737 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 4-(3,4-dihydroxyphenyl)-6-hydroxy-7-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C16H12O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGHVYQBBZBLNDW-UHFFFAOYSA-N |
| Fcsp3 | 0.0625 |
| Logs | -3.66 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.277 |
| Compound Name | 2H-1-Benzopyran-2-one, 4-(3,4-dihydroxyphenyl)-6-hydroxy-7-methoxy- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 300.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.926831018181818 |
| Inchi | InChI=1S/C16H12O6/c1-21-15-7-14-10(5-13(15)19)9(6-16(20)22-14)8-2-3-11(17)12(18)4-8/h2-7,17-19H,1H3 |
| Smiles | COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC(=C(C=C3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnica Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Clerodendrum Indicum (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Kaempferia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Plumbago Auriculata (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rubus Rigidus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all