Mexolide
PubChem CID: 54598332
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| Compound Synonyms | 77394-21-9, MEXOLIDE, DTXSID30712447, NSC345712, NSC-345712, 8-{(Z)-2-[2-(5,7-Dimethoxy-2-oxo-2H-1-benzopyran-8-yl)-1,4-dimethylcyclohex-3-en-1-yl]ethenyl}-5,7-dimethoxy-2H-1-benzopyran-2-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC(CCC3CCCCC3C3CCCC4CCC(C)CC43)C2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccOC))ccc6/C=CCC)CCC=CC6ccOC))cccc6oc=O)cc6))))))OC))))))))C))))))))oc=O)cc6 |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCC(CCC3CCCCC3C3CCCC4CCC(O)OC43)C2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-[(Z)-2-[2-(5,7-dimethoxy-2-oxochromen-8-yl)-1,4-dimethylcyclohex-3-en-1-yl]ethenyl]-5,7-dimethoxychromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H32O8 |
| Scaffold Graph Node Bond Level | O=c1ccc2cccc(C=CC3CCC=CC3c3cccc4ccc(=O)oc34)c2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CAOMNZCNDRTZRQ-OWBHPGMISA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3125 |
| Logs | -6.858 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.921 |
| Synonyms | mexolide |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c/C=CC, c=O, cOC, coc |
| Compound Name | Mexolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 544.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -4.831820000000002 |
| Inchi | InChI=1S/C32H32O8/c1-18-11-13-32(2,14-12-21-24(36-4)16-23(35-3)19-7-9-27(33)39-30(19)21)22(15-18)29-26(38-6)17-25(37-5)20-8-10-28(34)40-31(20)29/h7-10,12,14-17,22H,11,13H2,1-6H3/b14-12- |
| Smiles | CC1=CC(C(CC1)(C)/C=C\C2=C(C=C(C3=C2OC(=O)C=C3)OC)OC)C4=C(C=C(C5=C4OC(=O)C=C5)OC)OC |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Helenium Autumnale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Murraya Exotica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Toddalia Asiatica (Plant) Rel Props:Source_db:npass_chem_all