Mitorubrinol
PubChem CID: 11990358
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| Compound Synonyms | Mitorubrinol, 3215-47-2, CHEMBL3609760, [(7R)-3-[(E)-3-hydroxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dihydroxy-6-methylbenzoate, ((7R)-3-((E)-3-hydroxyprop-1-enyl)-7-methyl-6,8-dioxoisochromen-7-yl) 2,4-dihydroxy-6-methylbenzoate, (7R)-3-((1E)-3-Hydroxyprop-1-en-1-yl)-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoic acid, (7R)-3-[(1E)-3-Hydroxyprop-1-en-1-yl]-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoic acid, CHEBI:218412, BDBM50456747, FM07830 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 849.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q2M2H8 |
| Iupac Name | [(7R)-3-[(E)-3-hydroxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dihydroxy-6-methylbenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C21H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NXJNWGPNUAVXHT-YEFOHOTDSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -3.06 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.17 |
| Compound Name | Mitorubrinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 398.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.374078848275863 |
| Inchi | InChI=1S/C21H18O8/c1-11-6-13(23)9-16(24)18(11)20(27)29-21(2)17(25)8-12-7-14(4-3-5-22)28-10-15(12)19(21)26/h3-4,6-10,22-24H,5H2,1-2H3/b4-3+/t21-/m1/s1 |
| Smiles | CC1=CC(=CC(=C1C(=O)O[C@@]2(C(=O)C=C3C=C(OC=C3C2=O)/C=C/CO)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clibadium Microcephalum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Globularia Nudicaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Helianthus Pumilus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Leucas Aspera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Schkuhria Anthemoidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Stemona Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all