Myrtucommulone B
PubChem CID: 9888014
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| Compound Synonyms | Myrtucommulone B, 54247-23-3, 6,8-dihydroxy-2,2,4,4-tetramethyl-5-(2-methylpropanoyl)-9-propan-2-yl-9H-xanthene-1,3-dione, 4,9-Dihydro-6,8-dihydroxy-2,2,4,4-tetramethyl-9-(1-methylethyl)-5-(2-methyl-1-oxopropyl)-1H-xanthene-1,3(2H)-dione, DTXSID80432426, AKOS040734768, CCG-205907, DB-294965, 6,8-Dihydroxy-2,2,4,4-tetramethyl-5-(2-methylpropanoyl)-9-(propan-2-yl)-4,9-dihydro-1H-xanthene-1,3(2H)-dione, NCGC00384769-01!6,8-dihydroxy-2,2,4,4-tetramethyl-5-(2-methylpropanoyl)-9-propan-2-yl-9H-xanthene-1,3-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C)C2CC3CCCCC3CC2C1 |
| Np Classifier Class | Dimeric phloroglucinols |
| Deep Smiles | CCCccO)cccc6OC=C%10C=O)CC=O)C6C)C)))C)C)))))))C=O)CC)C))))O))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CC(O)C2CC3CCCCC3OC2C1 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 803.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,8-dihydroxy-2,2,4,4-tetramethyl-5-(2-methylpropanoyl)-9-propan-2-yl-9H-xanthene-1,3-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H30O6 |
| Scaffold Graph Node Bond Level | O=C1CC(=O)C2=C(C1)Oc1ccccc1C2 |
| Inchi Key | AYAUOXWJIWVPSO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | myrtucommulone a and b(acylphloroglucinols), myrtucommulone b |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, cC(C)=O, cO, cOC(C)=C(C)C(C)=O |
| Compound Name | Myrtucommulone B |
| Exact Mass | 414.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 414.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H30O6/c1-10(2)14-15-12(25)9-13(26)16(18(27)11(3)4)19(15)30-21-17(14)20(28)23(5,6)22(29)24(21,7)8/h9-11,14,25-26H,1-8H3 |
| Smiles | CC(C)C1C2=C(C(=C(C=C2O)O)C(=O)C(C)C)OC3=C1C(=O)C(C(=O)C3(C)C)(C)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phloroglucinols |
- 1. Outgoing r'ship
FOUND_INto/from Myrtus Communis (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172361150