Monascin
PubChem CID: 12118082
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| Compound Synonyms | Monascin, 21516-68-7, Monascoflavin, MONASCOFLAVINE, W74D2M37FX, CHEBI:82621, MONASCIN [MI], UNII-W74D2M37FX, CCRIS 9138, (3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione, (3S,3aR,9aR)-3-Hexanoyl-9a-methyl-6-((E)-prop-1-en-1-yl)-3a,4,8,9a-tetrahydro-2H-furo[3,2-g]isochromene-2,9(3H)-dione, (3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(1E)-prop-1-en-1-yl]-3a,4,8,9a-tetrahydro-2H-furo[3,2-g][2]benzopyran-2,9(3H)-dione, (3S,3AR,9AR)-3A,4,8,9A-TETRAHYDRO-9A-METHYL-3-(1-OXOHEXYL)-6-(1E)-1-PROPEN-1-YL-2H-FURO(3,2-G)(2)BENZOPYRAN-2,9(3H)-DIONE, 2H-FURO(3,2-G)(2)BENZOPYRAN-2,9(3H)-DIONE, 3A,4,8,9A-TETRAHYDRO-9A-METHYL-3-(1-OXOHEXYL)-6-(1E)-1-PROPEN-1-YL-, (3S,3AR,9AR)-, (3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-((1E)-prop-1-en-1-yl)-3a,4,8,9a-tetrahydro-2H-furo(3,2-g)(2)benzopyran-2,9(3H)-dione, (3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-((E)-prop-1-enyl)-3,3a,4,8-tetrahydrofuro(3,2-g)isochromene-2,9-dione, CHEMBL1215463, SCHEMBL13100009, DTXSID50944127, MSK2459, Monascin, >=97.0% (HPLC), HY-N6641, AKOS037515362, 2H-Furo(3,2-g)(2)benzopyran-2,9(3H)-dione, 3a,4,8,9a-tetrahydro-9a-methyl-3-(1-oxohexyl)-6-((1E)-1-propen-1-yl)-, (3S,3aR,9aR)-, DA-55617, XM161521, CS-0062869, G13549, Q27156138 |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 727.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C21H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XXKNHBAFFJINCK-RVEJDSBJSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.26 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.945 |
| Compound Name | Monascin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6822908000000005 |
| Inchi | InChI=1S/C21H26O5/c1-4-6-7-9-17(22)18-16-11-13-10-14(8-5-2)25-12-15(13)19(23)21(16,3)26-20(18)24/h5,8,10,16,18H,4,6-7,9,11-12H2,1-3H3/b8-5+/t16-,18+,21-/m1/s1 |
| Smiles | CCCCCC(=O)[C@@H]1[C@H]2CC3=C(COC(=C3)/C=C/C)C(=O)[C@@]2(OC1=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Clerodendranthus Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pometia Eximia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Senecio Flammeus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Veratrum Sabadilla (Plant) Rel Props:Source_db:npass_chem_all