[(2S)-3-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbutan-2-yl] 3-methylbutanoate
PubChem CID: 13917412
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccccc6C[C@@H]CO)C)C))OC=O)CCC)C))))))))oc=O)cc6 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 538.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2S)-3-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbutan-2-yl] 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O6 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XAKVHDMPRFGESG-INIZCTEOSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5 |
| Logs | -0.419 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.472 |
| Synonyms | 2'-isovaleryloxy-3'-hydroxy-3'-methylbutenyl(murrayatin), murrayatin |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CO, c=O, cOC, coc |
| Compound Name | [(2S)-3-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbutan-2-yl] 3-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.851631784615385 |
| Inchi | InChI=1S/C20H26O6/c1-12(2)10-18(22)25-16(20(3,4)23)11-14-15(24-5)8-6-13-7-9-17(21)26-19(13)14/h6-9,12,16,23H,10-11H2,1-5H3/t16-/m0/s1 |
| Smiles | CC(C)CC(=O)O[C@@H](CC1=C(C=CC2=C1OC(=O)C=C2)OC)C(C)(C)O |
| Nring | 2.0 |
| 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 Murraya Exotica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all