Saroaspidin A
PubChem CID: 3082648
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| Compound Synonyms | Saroaspidin A, 112663-69-1, 3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)-4-[[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]cyclohexa-2,4-dien-1-one, 3,5-Dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)-4-{[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl}cyclohexa-2,4-dien-1-one, DTXSID70920862, HY-118029 |
|---|---|
| Ghose Rule | True |
| 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(CC2CCCCC2)CC1 |
| Np Classifier Class | Dimeric phloroglucinols |
| Deep Smiles | CCC=O)C=CO)C=CCC6=O))C)C))O))CccO)cC)ccc6O))C=O)CC)C))))O))))))))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC(CC2CCCCC2)CC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 863.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)-4-[[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]cyclohexa-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H30O8 |
| Scaffold Graph Node Bond Level | O=C1C=CC(Cc2ccccc2)=CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QNAVIUVOJCTDPT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4583333333333333 |
| Logs | -1.541 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.125 |
| Synonyms | saroaspidin a |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C1=C(O)C(C)=C(O)CC1=O, cC(C)=O, cO |
| Compound Name | Saroaspidin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 446.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.015925200000001 |
| Inchi | InChI=1S/C24H30O8/c1-9(2)16(25)14-19(28)11(5)18(27)12(20(14)29)8-13-21(30)15(17(26)10(3)4)23(32)24(6,7)22(13)31/h9-10,27-31H,8H2,1-7H3 |
| Smiles | CC1=C(C(=C(C(=C1O)C(=O)C(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phloroglucinols |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all