Sarothralin G
PubChem CID: 6439304
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| Compound Synonyms | Sarothralin G, 130756-15-9, 4-[[3-benzoyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one, R3B34CR6VG, 2,5-Cyclohexadien-1-one, 2-((3-benzoyl-5-(3,7-dimethyl-2,6-octadienyl)-2,4,6-trihydroxyphenyl)methyl)-3,5-dihydroxy-4,4-dimethyl-6-(2-methyl-1-oxopropyl)-, (E)-, 4-((3-benzoyl-5-((2E)-3,7-dimethylocta-2,6-dienyl)-2,4,6-trihydroxyphenyl)methyl)-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one, UNII-R3B34CR6VG, HY-125042, (E)-2-(3-benzoyl-5-(3,7-dimethylocta-2,6-dien-1-yl)-2,4,6-trihydroxybenzyl)-3,5-dihydroxy-6-isobutyryl-4,4-dimethylcyclohexa-2,5-dien-1-one, 2,5-Cyclohexadien-1-one, 2-[[3-benzoyl-5-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-2,4,6-trihydroxyphenyl]methyl]-3,5-dihydroxy-4,4-dimethyl-6-(2-methyl-1-oxopropyl)-, 2-[[3-Benzoyl-5-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-2,4,6-trihydroxyphenyl]methyl]-3,5-dihydroxy-4,4-dimethyl-6-(2-methyl-1-oxopropyl)-2,5-cyclohexadien-1-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CC2CCCC(C(C)C3CCCCC3)C2)CC1 |
| Np Classifier Class | Dimeric phloroglucinols |
| Deep Smiles | C/C=CCccO)cCC=CO)CC=O)C=C6O))C=O)CC)C)))))C)C)))))ccc6O))C=O)cccccc6))))))))O)))))))/CCC=CC)C |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC1CCC(CC2CCCC(C(O)C3CCCCC3)C2)CC1 |
| Classyfire Subclass | Benzophenones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[[3-benzoyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 8.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H42O8 |
| Scaffold Graph Node Bond Level | O=C1C=CC(Cc2cccc(C(=O)c3ccccc3)c2)=CC1 |
| Inchi Key | RMSBSMAHNIPYEI-LTGZKZEYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | sarothralin g |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CC(=O)C1=C(O)C(C)=C(O)CC1=O, CC=C(C)C, cC(c)=O, cO |
| Compound Name | Sarothralin G |
| Exact Mass | 602.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 602.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H42O8/c1-19(2)12-11-13-21(5)16-17-23-30(39)24(32(41)26(31(23)40)29(38)22-14-9-8-10-15-22)18-25-33(42)27(28(37)20(3)4)35(44)36(6,7)34(25)43/h8-10,12,14-16,20,39-43H,11,13,17-18H2,1-7H3/b21-16+ |
| Smiles | CC(C)C(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C(C(=C2O)C/C=C(\C)/CCC=C(C)C)O)C(=O)C3=CC=CC=C3)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phloroglucinols |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/2392492