Atrovirinone
PubChem CID: 9981481
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| Compound Synonyms | Atrovirinone, methyl 2,4-dihydroxy-6-[2-methoxy-4,5-bis(3-methylbut-2-enyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]oxybenzoate, methyl 2,4-dihydroxy-6-{[2-methoxy-4,5-bis(3-methylbut-2-en-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]oxy}benzoate, methyl 2,4-dihydroxy-6-((2-methoxy-4,5-bis(3-methylbut-2-en-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl)oxy)benzoate, Methyl 2,4-dihydroxy-6-((2-methoxy-4,5-bis(3-methylbut-2-en-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl)oxy)benzoic acid, methyl 2,4-dihydroxy-6-(2-methoxy-4,5-bis(3-methylbut-2-enyl)-3,6-dioxocyclohexa-1,4-dien-1-yl)oxybenzoate, Methyl 2,4-dihydroxy-6-{[2-methoxy-4,5-bis(3-methylbut-2-en-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]oxy}benzoic acid, CHEMBL459620, CHEBI:191720, 356053-82-2 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Description | Constituent of the roots of Garcinia atroviridis (gelugor). Atrovirinone is found in fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 913.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2,4-dihydroxy-6-[2-methoxy-4,5-bis(3-methylbut-2-enyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]oxybenzoate |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 5.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Quinone and hydroquinone lipids |
| Molecular Formula | C25H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AATISISCRVORPT-UHFFFAOYSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.655 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.71 |
| Substituent Name | Ubiquinone skeleton, Dihydroxybenzoic acid, Salicylic acid or derivatives, Monoterpenoid, Monocyclic monoterpenoid, Benzoate ester, Aromatic monoterpenoid, Phloroglucinol derivative, Benzylether, Benzoic acid or derivatives, Benzenetriol, Resorcinol, Quinone, P-benzoquinone, Benzoyl, Phenol, Benzenoid, Monocyclic benzene moiety, Vinylogous ester, Vinylogous acid, Methyl ester, Cyclic ketone, Ketone, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Compound Name | Atrovirinone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 456.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.688389654545456 |
| Inchi | InChI=1S/C25H28O8/c1-13(2)7-9-16-17(10-8-14(3)4)22(29)24(23(31-5)21(16)28)33-19-12-15(26)11-18(27)20(19)25(30)32-6/h7-8,11-12,26-27H,9-10H2,1-6H3 |
| Smiles | CC(=CCC1=C(C(=O)C(=C(C1=O)OC)OC2=CC(=CC(=C2C(=O)OC)O)O)CC=C(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Atroviridis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all