8-[(1R,2S)-1,2-dihydroxy-3-methylbut-3-enyl]-7-methoxychromen-2-one
PubChem CID: 181514
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| Compound Synonyms | Murrangatin, Minumicrolin, 37126-91-3, 88546-96-7, 8-[(1R,2S)-1,2-dihydroxy-3-methylbut-3-enyl]-7-methoxychromen-2-one, 8-(1,2-dihydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one, CHEMBL3426680, DTXSID30958323, GLXC-17621, 8-[(1S,2S)-1,2-Dihydroxy-3-methyl-3-buten-1-yl]-7-methoxy-2H-1-benzopyran-2-one, (+)-Murpanidin, HY-N3233, AKOS032948520, FS-9130, CS-0023681, 8-(1,2-Dihydroxy-3-methylbut-3-en-1-yl)-7-methoxy-2H-1-benzopyran-2-one, 8-[(1R,2S)-1,2-DIHYDROXY-3-METHYLBUT-3-EN-1-YL]-7-METHOXYCHROMEN-2-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccccc6[C@H][C@H]C=C)C))O))O)))oc=O)cc6 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 8-[(1R,2S)-1,2-dihydroxy-3-methylbut-3-enyl]-7-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DKEANOQWICTXTP-UONOGXRCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2666666666666666 |
| Logs | -2.682 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.075 |
| Synonyms | (-)-minumicrolin, 1',2'-dihydroxy-3'-methyl-δ3'-butenyl-(murrangatin), minumicrolin, murpanidin, murrangatin, murrangatin[7-methoxy-8-(1,2-dihydroxy-3-methyl-3-butenyl)coumarin] |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO, c=O, cOC, coc |
| Compound Name | 8-[(1R,2S)-1,2-dihydroxy-3-methylbut-3-enyl]-7-methoxychromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 276.28 |
| 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 | -1.6337855999999995 |
| Inchi | InChI=1S/C15H16O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-7,13-14,17-18H,1H2,2-3H3/t13-,14+/m0/s1 |
| Smiles | CC(=C)[C@@H]([C@@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)O)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 Micromelum Minutum (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Micromelum Pubescens (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9780387706375; ISBN:9788172362461 - 3. Outgoing r'ship
FOUND_INto/from Murraya Alata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Murraya Elongata (Plant) Rel Props:Reference:ISBN:9770972795006 - 5. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172360818; ISBN:9788185042114