Macrocarpal E
PubChem CID: 454461
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| Compound Synonyms | Macrocarpal E, 142628-54-4, 2,4,6-trihydroxy-5-[1-[6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl]benzene-1,3-dicarbaldehyde, 2,4,6-trihydroxy-5-(1-(8-(1-hydroxy-isopropyl)-1,5-dimethylbicyclo(4.4.0)dec-6-en-2-yl)-3-methylbutyl)benzene-1,3-dicarbaldehyde, 2,4,6-trihydroxy-5-(1-(6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylbutyl)benzene-1,3-dicarbaldehyde, 2,4,6-TRIHYDROXY-5-{1-[6-(2-HYDROXYPROPAN-2-YL)-4,8A-DIMETHYL-2,3,4,6,7,8-HEXAHYDRO-1H-NAPHTHALEN-1-YL]-3-METHYLBUTYL}BENZENE-1,3-DICARBALDEHYDE, 2,4,6-trihydroxy-5-{1-[8-(1-hydroxy-isopropyl)-1,5-dimethylbicyclo[4.4.0]dec-6-en-2-yl]-3-methylbutyl}benzene-1,3-dicarbaldehyde, SCHEMBL96447, DTXSID50931552, CHEBI:175708, SFA62854, 2,4,6-trihydroxy-5-[1-[6-(1-hydroxy-1-methyl-ethyl)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methyl-butyl]benzene-1,3-dicarbaldehyde, 2,4,6-trihydroxy-5-{1-[6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylbutyl}benzene-1,3-dicarbaldehyde |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCCC32)CC1 |
| Np Classifier Class | Eudesmane sesquiterpenoids, Phloroglucinol-terpene hybrids, Prenyleudesmane diterpenoids |
| Deep Smiles | O=CccO)cCCCCCC=CCCCC%106C))))CO)C)C)))))C)))))CCC)C))))ccc6O))C=O)))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Eucalyptus globulus (Tasmanian blue gum) |
| Scaffold Graph Node Level | C1CCC(CC2CCCC3CCCCC32)CC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 753.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4,6-trihydroxy-5-[1-[6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl]benzene-1,3-dicarbaldehyde |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H40O6 |
| Scaffold Graph Node Bond Level | C1=C2CCCC(Cc3ccccc3)C2CCC1 |
| Inchi Key | XJNGQIYBMXBCRU-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | macrocarpal e |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO, cC=O, cO |
| Compound Name | Macrocarpal E |
| Kingdom | Organic compounds |
| Exact Mass | 472.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 472.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H40O6/c1-15(2)11-18(23-25(32)19(13-29)24(31)20(14-30)26(23)33)21-8-7-16(3)22-12-17(27(4,5)34)9-10-28(21,22)6/h12-18,21,31-34H,7-11H2,1-6H3 |
| Smiles | CC1CCC(C2(C1=CC(CC2)C(C)(C)O)C)C(CC(C)C)C3=C(C(=C(C(=C3O)C=O)O)C=O)O |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| Np Classifier Superclass | Phloroglucinols, Sesquiterpenoids, Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Reference:ISBN:9780896038776; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Macrocarpa (Plant) Rel Props:Reference:ISBN:9788185042145