Micromelin
PubChem CID: 73230
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| Compound Synonyms | Micromelin, 15085-71-9, NSC 77149, NSC 281267, 7-methoxy-6-[(1S,2S,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]chromen-2-one, 3,6-Dioxobicyclo(3.1.0)hexan-2-one, 4-(7-methoxy-2-oxo-2H-1-benzopyran-6-yl)-1-methyl-, (1alpha,4alpha,5alpha)-, 7-methoxy-6-[(1S,4S,5S)-1-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-4-yl]chromen-2-one, 7-methoxy-6-((1S,2S,5S)-5-methyl-4-oxo-3,6-dioxabicyclo(3.1.0)hexan-2-yl)chromen-2-one, 7-Methoxy-6-((1R,2R,5R)-5-methyl-4-oxo-3,6-dioxabicyclo(3.1.0)hexan-2-yl)-2H-chromen-2-one, 7-Methoxy-6-[(1R,2R,5R)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2H-chromen-2-one, CHEBI:6929, DTXSID10934105, 7-methoxy-6-((1S,4S,5S)-1-methyl-2-oxo-3,6-dioxabicyclo(3.1.0)hexan-4-yl)chromen-2-one, HY-N3258, NSC77149, NSC-77149, AKOS032948507, DA-65452, CS-0023730, C09277, Q27107365, 7-Methoxy-6-(5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl)-2H-1-benzopyran-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC(C3CC(C)C4CC43)CCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccoc=O)ccc6cc%10[C@@H]OC=O)[C@@][C@H]5O3))C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC(C3OC(O)C4OC34)CCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 7-methoxy-6-[(1S,2S,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]chromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H12O6 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccc3oc(=O)ccc3c2)C2OC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VIORQNDMAWQQCV-YDHLFZDLSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.057 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.889 |
| Synonyms | micromelin |
| Esol Class | Soluble |
| Functional Groups | C[C@]12O[C@H]1COC2=O, c=O, cOC, coc |
| Compound Name | Micromelin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 288.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 288.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.6144619523809522 |
| Inchi | InChI=1S/C15H12O6/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/h3-6,12-13H,1-2H3/t12-,13-,15-/m0/s1 |
| Smiles | C[C@@]12[C@@H](O1)[C@@H](OC2=O)C3=C(C=C4C(=C3)C=CC(=O)O4)OC |
| Nring | 4.0 |
| 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 Casearia Graveolens (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Micromelum Integerrimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Micromelum Minutum (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Micromelum Pubescens (Plant) Rel Props:Reference:ISBN:9788185042138