3,4-Dehydro-6-hydroxymellein
PubChem CID: 5280627
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| Compound Synonyms | 1204-37-1, 3,4-Dehydro-6-hydroxymellein, 1H-2-benzopyran-1-one, 6,8-dihydroxy-3-methyl-, 6,8-dihydroxy-3-methylisochromen-1-one, 6,8-dihydroxy-3-methylisocoumarin, CHEBI:1369, CHEMBL559789, 6,8-Dihydroxy-3-methyl-1H-2-benzopyran-1-one, C03830, 6,8-dihydroxy-3-methyl-isochromen-1-one, 6,8-dihydroxy-3-methyl-1H-isochromen-1-one, AC1NQXBQ, SureCN1520526, MEGxm0_000264, SCHEMBL1520526, ACon1_002418, DTXSID50415064, BDBM50485548, AKOS022643888, NCGC00169867-01, NS00134339, BRD-K15024928-001-01-5, Q27105447, 6,8-Dihydroxy-3-methylisocoumarin, >=95% (LC/MS-UV), InChI=1/C10H8O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h2-4,11-12H,1H |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 284.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P58335, n.a. |
| Iupac Name | 6,8-dihydroxy-3-methylisochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C10H8O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OHHKDUWFPNAEHQ-UHFFFAOYSA-N |
| Fcsp3 | 0.1 |
| Logs | -2.381 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.713 |
| Compound Name | 3,4-Dehydro-6-hydroxymellein |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 192.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 192.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.171125428571428 |
| Inchi | InChI=1S/C10H8O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h2-4,11-12H,1H3 |
| Smiles | CC1=CC2=CC(=CC(=C2C(=O)O1)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Gilvescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bryophyllum Calycinum (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Crotalaria Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Oenanthe Fistulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Senna Didymobotrya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all