Heliocide H1
PubChem CID: 25201307
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| Compound Synonyms | Heliocide H1, 2,3-dihydroxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde, CHEBI:176025, 2,3-dihydroxy-7,10a-dimethyl-8-(3-methylbut-2-en-1-yl)-9,10-dioxo-4-(propan-2-yl)-5,8,8a,9,10,10a-hexahydroanthracene-1-carbaldehyde |
|---|---|
| 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)CCCC=CC)C))))C=CCC6C=O)c%10ccc%14O))O))CC)C)))))C))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Anthracenes |
| Description | Constituent of Gossypium hirsutum (cotton). Heliocide H1 is found in cottonseed and fats and oils. |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 789.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-dihydroxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde |
| Class | Anthracenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.8 |
| Superclass | Benzenoids |
| Subclass | Anthraquinones |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H30O5 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)C2CC=CCC12 |
| Inchi Key | FMJIKKXSIVRJGO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | heliocide h1 |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cC(C)=O, cC=O, cO |
| Compound Name | Heliocide H1 |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H30O5/c1-12(2)7-8-15-14(5)9-10-25(6)20(15)22(28)18-16(11-26)21(27)23(29)17(13(3)4)19(18)24(25)30/h7,9,11,13,15,20,27,29H,8,10H2,1-6H3 |
| Smiles | CC1=CCC2(C(C1CC=C(C)C)C(=O)C3=C(C(=C(C(=C3C2=O)C(C)C)O)O)C=O)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