Dihydromicromelin B
PubChem CID: 91884873
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| Compound Synonyms | Dihydromicromelin B, 94285-06-0, 6-[(1R,2R,4R,5R)-4-HYDROXY-5-METHYL-3,6-DIOXABICYCLO[3.1.0]HEXAN-2-YL]-7-METHOXYCHROMEN-2-ONE, rel-6-[(1R,2R,4R,5R)-4-Hydroxy-5-methyl-3,6-dioxabicyclo[3.1.0]hex-2-yl]-7-methoxy-2H-1-benzopyran-2-one, AKOS032948293, FS-9184, 6-((1R,2R,4R,5R)-4-Hydroxy-5-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl)-7-methoxy-2H-chromen-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC(C3CCC4CC43)CCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccoc=O)ccc6cc%10[C@H]O[C@H][C@][C@@H]5O3))C))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC(C3OCC4OC43)CCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 491.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 6-[(1R,2R,4R,5R)-4-hydroxy-5-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-7-methoxychromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O6 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc(C3OCC4OC43)ccc2o1 |
| Inchi Key | MBQNFMDTXFFAJQ-KBUPBQIOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | dihydromicromelin b |
| Esol Class | Soluble |
| Functional Groups | C[C@@]12O[C@@H]1CO[C@H]2O, c=O, cOC, coc |
| Compound Name | Dihydromicromelin B |
| Exact Mass | 290.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 290.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H14O6/c1-15-13(21-15)12(20-14(15)17)8-5-7-3-4-11(16)19-9(7)6-10(8)18-2/h3-6,12-14,17H,1-2H3/t12-,13-,14-,15-/m1/s1 |
| Smiles | C[C@]12[C@H](O1)[C@H](O[C@H]2O)C3=C(C=C4C(=C3)C=CC(=O)O4)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Micromelum Minutum (Plant) Rel Props:Reference:ISBN:9770972795006