Mellein
PubChem CID: 28516
Connections displayed (default: 10).
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| Compound Synonyms | Mellein, Ochracin, 1200-93-7, 17397-85-2, 3,4-Dihydro-8-hydroxy-3-methylisocoumarin, Antibiotic AO-2, Antibiotic BV-1, 8-hydroxy-3-methylisochroman-1-one, 1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-3-methyl-, (+/-)-MELLEIN, AO-2, 8-hydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one, 8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one, CHEBI:38760, ISOCOUMARIN, 3,4-DIHYDRO-8-HYDROXY-3-METHYL-, 3,4-dihydro-8-hydroxy-3-methyl-1H-2-benzopyran-1-one, 8-HYDROXY-3-METHYL-ISOCHROMAN-1-ONE, 8-Hydroxy-3-methyl-3,4-dihydro-1H-isochromen-1-one, CHEMBL226090, 3,4-Dihydro-8-hydroxy-3-methyl-(1H)-2-benzopyran-1-one, DTXSID60891794, (S)-(+)-Ochracin, BV-1, starbld0003745, (.+/-.)-Mellein, ALM-9, SCHEMBL1230955, (R)-3,4-Dihydro-8-hydroxy-3-methyl-1H-2-benzopyran-1-one, (R)-Mellein, SCHEMBL13925643, DTXCID601001441, BAA20093, SAA39785, BDBM50208249, ( inverted exclamation markA)-Mellein, AKOS006228659, (R)-(-)-8-Hydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one, TS-10233, 3-methyl-8-hydroxy-3,4-dihydroisocoumarin, CS-0225132, NS00094872, E82508, EN300-1228708, Q6813065, 3-Methyl-8-hydroxy-3,4-dihydro-1H-2-benzopyran-1-one, Z1198723372, Isocoumarin, 3,4-dihydro-8-hydroxy-3-methyl, (.+/-.)-, 3,4-Dihydro-8-hydroxy-3-methyl-1H-2-benzopyran-1-one, (.+/-.)-, 895-175-0, InChI=1/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 214.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P06766, P28340, Q9UGP5 |
| Iupac Name | 8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one |
| Prediction Hob | 1.0 |
| Target Id | NPT3732 |
| Xlogp | 2.4 |
| Molecular Formula | C10H10O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KWILGNNWGSNMPA-UHFFFAOYSA-N |
| Fcsp3 | 0.3 |
| Logs | -2.352 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.809 |
| Compound Name | Mellein |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 178.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 178.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.823497861538461 |
| Inchi | InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3 |
| Smiles | CC1CC2=C(C(=CC=C2)O)C(=O)O1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eurycoma Sp (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Sp (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Pterocaulon Sp (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Rheum Sp (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Theobroma Speciosum (Plant) Rel Props:Reference: