2,3-dihydroxy-10a-methyl-6-(4-methylpent-3-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde
PubChem CID: 550597
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| Compound Synonyms | heliocide H3, CHEBI:172650, YCZAHJSVHOSXPX-UHFFFAOYSA-N, 1-Anthracenecarboxaldehyde, 5,8,8a,9,10,10a-hexahydro-2,3-dihydroxy-10a-methyl-4-(1-methylethyl)-6-(4-methyl-3-pentenyl)-9,10-dioxo-, cis-, 2,3-dihydroxy-10a-methyl-6-(4-methylpent-3-en-1-yl)-9,10-dioxo-4-(propan-2-yl)-5,8,8a,9,10,10a-hexahydroanthracene-1-carbaldehyde, 2,3-dihydroxy-10a-methyl-6-(4-methylpent-3-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde, 2,3-Dihydroxy-4-isopropyl-10a-methyl-6-(4-methyl-3-pentenyl)-9,10-dioxo-5,8,8a,9,10,10a-hexahydro-1-anthracenecarbaldehyde #, 5,8,8a,9,10,10a-Hexahydro-2,3-dihydroxy-10a-methyl-4-(1-methylethyl)-6-(4-methyl-3-pentenyl)-9,10-dioxo-1-anthracenecarboxaldehyde, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 91.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Secoabietane diterpenoids |
| Deep Smiles | O=CccC=O)CCC=CCC6C=O)c%10ccc%14O))O))CC)C)))))C)))CCC=CC)C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 774.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-dihydroxy-10a-methyl-6-(4-methylpent-3-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde |
| Class | Anthracenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.9 |
| Superclass | Benzenoids |
| Subclass | Anthraquinones |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H30O5 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)C2CC=CCC12 |
| Inchi Key | YCZAHJSVHOSXPX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | 5,8,8a,9,10,10a-Hexahydro-2,3-dihydroxy-10a-methyl-4-(1-methylethyl)-6-(4-methyl-3-pentenyl)-9,10-dioxo-1-anthracenecarboxaldehyde, 9ci, heliocide h3 |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cC(C)=O, cC=O, cO |
| Compound Name | 2,3-dihydroxy-10a-methyl-6-(4-methylpent-3-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde |
| Kingdom | Organic compounds |
| Exact Mass | 410.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 410.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H30O5/c1-13(2)7-6-8-15-9-10-17-22(28)19-16(12-26)21(27)23(29)18(14(3)4)20(19)24(30)25(17,5)11-15/h7,9,12,14,17,27,29H,6,8,10-11H2,1-5H3 |
| Smiles | CC(C)C1=C2C(=C(C(=C1O)O)C=O)C(=O)C3CC=C(CC3(C2=O)C)CCC=C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Hydroxyanthraquinones |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Gossypium Hirsutum (Plant) Rel Props:Reference:ISBN:9788185042084