Moreollin
PubChem CID: 44889973
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| Compound Synonyms | Moreollin, Ethoxydihydromorellin, CHEBI:185913, (2Z)-4-[16-ethoxy-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enal, (Z)-4-[16-ethoxy-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enal |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CC3CCC1C31CC3CC4CCCCC4CC3C(C)C1C2 |
| Deep Smiles | CCOCCCCCC6C=O)ccO6)cCC=CC)C))))ccc6O))C=CCO6)C)C)))))))))))CC6=O))C/C=CC=O))/C))))OC5C)C |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CC3CCCOC3CC2OC23C4COC2C(O)C(C4)CC13 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-4-[16-ethoxy-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enal |
| Class | Benzopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.3 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H42O8 |
| Scaffold Graph Node Bond Level | O=C1c2cc3c(cc2OC24C5COC2C(=O)C(C5)CC14)OCC=C3 |
| Inchi Key | IKFKEJSONUWRCD-UNOMPAQXSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Synonyms | Ethoxydihydromorellin, ethoxydihydromorellin, moreollin |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C=O, CC(C)=O, CC=C(C)C, COC, cC(C)=O, cC=CC, cO, cOC |
| Compound Name | Moreollin |
| Kingdom | Organic compounds |
| Exact Mass | 590.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 590.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H42O8/c1-9-40-30-22-16-23-33(7,8)43-34(31(22)39,15-12-19(4)17-36)35(23)25(30)27(38)24-26(37)20-13-14-32(5,6)41-28(20)21(29(24)42-35)11-10-18(2)3/h10,12-14,17,22-23,25,30,37H,9,11,15-16H2,1-8H3/b19-12- |
| Smiles | CCOC1C2CC3C(OC(C2=O)(C34C1C(=O)C5=C(O4)C(=C6C(=C5O)C=CC(O6)(C)C)CC=C(C)C)C/C=C(/C)\C=O)(C)C |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyranoxanthones |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Morella (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084