Hainanmurpanin
PubChem CID: 5317952
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| Compound Synonyms | Hainanmurpanin, 95360-22-8, [1-(7-methoxy-2-oxochromen-8-yl)-3-methyl-2-oxobutyl] acetate, 2H-1-Benzopyran-2-one,8-[1-(acetyloxy)-3-methyl-2-oxobutyl]-7-methoxy-, (+)-, (+)-8-[1-(Acetyloxy)-3-methyl-2-oxobutyl]-7-methoxy-2H-1-benzopyran-2-one, (+)-Hainanmurpanin, MEGxp0_000861, ACon1_000749, CHEBI:181255, HY-N3986, VDA36022, AKOS032962163, FS-9196, DA-64006, Hainanmurpanin, >=95% (LC/MS-ELSD), CS-0024569, BRD-A24432119-001-01-0, 1-(7-METHOXY-2-OXOCHROMEN-8-YL)-3-METHYL-2-OXOBUTYL ACETATE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccccc6CC=O)CC)C)))OC=O)C)))))oc=O)cc6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 509.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [1-(7-methoxy-2-oxochromen-8-yl)-3-methyl-2-oxobutyl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H18O6 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VLHOVPZUSXEINR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3529411764705882 |
| Logs | -2.752 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.086 |
| Synonyms | murrangatin acetate |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, COC(C)=O, c=O, cOC, coc |
| Compound Name | Hainanmurpanin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 318.32 |
| 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 | -2.287454130434783 |
| Inchi | InChI=1S/C17H18O6/c1-9(2)15(20)17(22-10(3)18)14-12(21-4)7-5-11-6-8-13(19)23-16(11)14/h5-9,17H,1-4H3 |
| Smiles | CC(C)C(=O)C(C1=C(C=CC2=C1OC(=O)C=C2)OC)OC(=O)C |
| 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 Agave Sisalana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients