Pebrellin
PubChem CID: 632255
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| Compound Synonyms | Pebrellin, 5,6-Dihydroxy-7,8,3',4'-tetramethoxyflavone, X2DA7VX3F3, 13509-93-8, 5,6-Dihydroxy-3',4',7,8-tetramethoxyflavone, 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-7,8-dimethoxy-, UNII-X2DA7VX3F3, 2-(3,4-Dimethoxyphenyl)-5,6-dihydroxy-7,8-dimethoxy-4H-1-benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-7,8-dimethoxychromen-4-one, 2-(3,4-Dimethoxyphenyl)-7,8-dimethoxy-5,6-bis(oxidanyl)chromen-4-one, Flavone, 5,6-dihydroxy-3',4',7,8-tetramethoxy-, SCHEMBL17963714, AREVFHPDZQHBHI-UHFFFAOYSA-N, CHEBI:169268, DTXSID101318607, HY-N12734, LMPK12111486, CS-1048303, G89186, 2-(3,4-Dimethoxyphenyl)-5,6-dihydroxy-7,8-dimethoxy-4H-chromen-4-one # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccccc6OC)))))ccc=O)cco6)cOC))ccc6O))O))OC |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Flavonoids |
| Description | Constituent of Mentha piperita and Thymus piperella. Pebrellin is found in many foods, some of which are spearmint, peppermint, pot marjoram, and herbs and spices. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 564.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-7,8-dimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.9 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated flavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H18O8 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AREVFHPDZQHBHI-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2105263157894736 |
| Logs | -4.075 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.432 |
| Synonyms | 2-(3,4-Dimethoxyphenyl)-5,6-dihydroxy-7,8-dimethoxy-4H-1-benzopyran-4-one, 5,6-Dihydroxy-3',4',7,8-tetramethoxyflavone, 5,6-Dihydroxy-7,8,3',4'-tetramethoxyflavone, Pebrellin, 3,4,7,8-tetra-me ether-3,4,5,6,7,8-hexahydroxyflavone |
| Substituent Name | 8-methoxyflavonoid-skeleton, 7-methoxyflavonoid-skeleton, 4p-methoxyflavonoid-skeleton, 3p-methoxyflavonoid-skeleton, Hydroxyflavonoid, Flavone, 6-hydroxyflavonoid, 5-hydroxyflavonoid, Chromone, O-dimethoxybenzene, Dimethoxybenzene, 1-benzopyran, Methoxyphenol, Benzopyran, Hydroxyquinol derivative, Methoxybenzene, Phenol ether, 1,2-diphenol, Anisole, Pyranone, Alkyl aryl ether, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Pebrellin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 374.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.605057518518519 |
| Inchi | InChI=1S/C19H18O8/c1-23-11-6-5-9(7-13(11)24-2)12-8-10(20)14-15(21)16(22)18(25-3)19(26-4)17(14)27-12/h5-8,21-22H,1-4H3 |
| Smiles | COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)O)O)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 8-O-methylated flavonoids |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Mentha Piperita (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 4. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Origanum Onites (Plant) Rel Props:Source_db:fooddb_chem_all