Macrocarpal D
PubChem CID: 454460
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| Compound Synonyms | Macrocarpal D, 142647-71-0, 2,4,6-trihydroxy-5-[1-[7-(2-hydroxypropan-2-yl)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-yl]-3-methylbutyl]benzene-1,3-dicarbaldehyde, 2,4,6-trihydroxy-5-(1-(5-(1-hydroxy-isopropyl)-2,8-dimethylbicyclo(5.3.0)dec-6-en-8-yl)-3-methylbutyl)benzene-1,3-dicarbaldehyde, 2,4,6-trihydroxy-5-{1-[5-(1-hydroxy-isopropyl)-2,8-dimethylbicyclo[5.3.0]dec-6-en-8-yl]-3-methylbutyl}benzene-1,3-dicarbaldehyde, 2,4,6-TRIHYDROXY-5-{1-[7-(2-HYDROXYPROPAN-2-YL)-1,4-DIMETHYL-3,3A,4,5,6,7-HEXAHYDRO-2H-AZULEN-1-YL]-3-METHYLBUTYL}BENZENE-1,3-DICARBALDEHYDE, SCHEMBL96060, DTXSID60931568, CHEBI:175706, SFA64771, AKOS032948184, DA-75241, 2,4,6-trihydroxy-5-[1-[7-(1-hydroxy-1-methyl-ethyl)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-yl]-3-methyl-butyl]benzene-1,3-dicarbaldehyde, 2,4,6-trihydroxy-5-{1-[7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-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(CC2CCC3CCCCCC32)CC1 |
| Np Classifier Class | Pachydictyane diterpenoids, Phloroglucinol-terpene hybrids |
| Deep Smiles | O=CccO)cccc6O))C=O)))O))CCC)CCCC5=CCCCC7C))))CO)C)C)))))))))CCC)C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Eucalyptus globulus (Tasmanian blue gum) |
| Scaffold Graph Node Level | C1CCC(CC2CCC3CCCCCC32)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-[7-(2-hydroxypropan-2-yl)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulen-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=C2C(CCCC1)CCC2Cc1ccccc1 |
| Inchi Key | VUKIJLQDSQXHDI-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | macrocarpal d |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO, cC=O, cO |
| Compound Name | Macrocarpal D |
| 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)11-22(23-25(32)19(13-29)24(31)20(14-30)26(23)33)28(6)10-9-18-16(3)7-8-17(12-21(18)28)27(4,5)34/h12-18,22,31-34H,7-11H2,1-6H3 |
| Smiles | CC1CCC(C=C2C1CCC2(C)C(CC(C)C)C3=C(C(=C(C(=C3O)C=O)O)C=O)O)C(C)(C)O |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Phloroglucinols, Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Reference:ISBN:9780896038776