Atrovirisidone
PubChem CID: 10342405
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| Compound Synonyms | Atrovirisidone, 2,7,9-trihydroxy-1-methoxy-3,4-bis(3-methylbut-2-enyl)benzo[b][1,4]benzodioxepin-6-one, CHEMBL464480, CHEBI:169074, 5,12,14-trihydroxy-4-methoxy-6,7-bis(3-methylbut-2-en-1-yl)-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one, InChI=1/C24H26O7/c1-12(2)6-8-15-16(9-7-13(3)4)21-23(22(29-5)20(15)27)30-18-11-14(25)10-17(26)19(18)24(28)31-21/h6-7,10-11,25-27H,8-9H2,1-5H |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Description | Constituent of the roots of Garcinia atroviridis (gelugor). Atrovirisidone is found in fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 694.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,7,9-trihydroxy-1-methoxy-3,4-bis(3-methylbut-2-enyl)benzo[b][1,4]benzodioxepin-6-one |
| Prediction Hob | 1.0 |
| Class | Depsides and depsidones |
| Xlogp | 6.2 |
| Superclass | Phenylpropanoids and polyketides |
| Molecular Formula | C24H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KGIATYCAIYWYED-UHFFFAOYSA-N |
| Fcsp3 | 0.2916666666666667 |
| Logs | -3.045 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.832 |
| Substituent Name | Depsidone, Dihydroxybenzoic acid, Diaryl ether, Methoxyphenol, Resorcinol, Anisole, Dioxepine, Alkyl aryl ether, 1,4-dioxepine, Benzenoid, Vinylogous acid, Polyol, Lactone, Carboxylic acid ester, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic heteropolycyclic compound |
| Compound Name | Atrovirisidone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.378034612903226 |
| Inchi | InChI=1S/C24H26O7/c1-12(2)6-8-15-16(9-7-13(3)4)21-23(22(29-5)20(15)27)30-18-11-14(25)10-17(26)19(18)24(28)31-21/h6-7,10-11,25-27H,8-9H2,1-5H3 |
| Smiles | CC(=CCC1=C(C2=C(C(=C1O)OC)OC3=CC(=CC(=C3C(=O)O2)O)O)CC=C(C)C)C |
| Nring | 3.0 |
| 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