Saroaspidin B
PubChem CID: 3082647
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| Compound Synonyms | Saroaspidin B, 112663-68-0, 3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)-4-[[2,4,6-trihydroxy-3-methyl-5-(2-methylbutanoyl)phenyl]methyl]cyclohexa-2,4-dien-1-one, 3,5-dihydroxy-2-isobutyryl-4,4-dimethyl-6-(2,4,6-trihydroxy-3-methyl-5-(2-methylbutanoyl)benzyl)cyclohexa-2,5-dien-1-one, 3,5-Dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)-4-{[2,4,6-trihydroxy-3-methyl-5-(2-methylbutanoyl)phenyl]methyl}cyclohexa-2,4-dien-1-one, DTXSID10920861, HY-123350 |
|---|---|
| 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 | CCCC=O)ccO)cCC=CO)CC=O)C=C6O))C=O)CC)C)))))C)C)))))ccc6O))C))O))))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC(CC2CCCCC2)CC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 881.0 |
| 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-methylbutanoyl)phenyl]methyl]cyclohexa-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H32O8 |
| Scaffold Graph Node Bond Level | O=C1C=CC(Cc2ccccc2)=CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XEWUKGNAGYTTTK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.48 |
| Logs | -4.302 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.295 |
| Synonyms | saroaspidin b |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C1=C(O)C(C)=C(O)CC1=O, cC(C)=O, cO |
| Compound Name | Saroaspidin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 460.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.253188054545456 |
| Inchi | InChI=1S/C25H32O8/c1-8-11(4)18(27)15-20(29)12(5)19(28)13(21(15)30)9-14-22(31)16(17(26)10(2)3)24(33)25(6,7)23(14)32/h10-11,28-32H,8-9H2,1-7H3 |
| Smiles | CCC(C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)O)O)C)O |
| Nring | 4.0 |
| 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