8-[(1S,2R)-2-hydroxy-1-methoxy-3-methylbut-3-enyl]-7-methoxychromen-2-one
PubChem CID: 14102500
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| Compound Synonyms | 8-[(1S,2R)-2-hydroxy-1-methoxy-3-methylbut-3-enyl]-7-methoxychromen-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | CO[C@@H]ccOC))cccc6oc=O)cc6))))))))))[C@@H]C=C)C))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 430.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 8-[(1S,2R)-2-hydroxy-1-methoxy-3-methylbut-3-enyl]-7-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H18O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DBPWCIPDCMVUFT-ZBFHGGJFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3125 |
| Logs | -2.766 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.765 |
| Synonyms | murracarpin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO, COC, c=O, cOC, coc |
| Compound Name | 8-[(1S,2R)-2-hydroxy-1-methoxy-3-methylbut-3-enyl]-7-methoxychromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 290.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 290.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.9710339523809521 |
| Inchi | InChI=1S/C16H18O5/c1-9(2)14(18)16(20-4)13-11(19-3)7-5-10-6-8-12(17)21-15(10)13/h5-8,14,16,18H,1H2,2-4H3/t14-,16+/m1/s1 |
| Smiles | CC(=C)[C@H]([C@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)OC)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