(2,4-Dihydroxyphenyl)-[(1R,2S,6S)-6-(2,4-dihydroxyphenyl)-2-[4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl]-4-methylcyclohex-3-en-1-yl]methanone
PubChem CID: 14334307
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| Compound Synonyms | (2,4-Dihydroxyphenyl)-[(1R,2S,6S)-6-(2,4-dihydroxyphenyl)-2-[4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl]-4-methylcyclohex-3-en-1-yl]methanone |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(C1CCCCC1)C1C(C2CCCCC2)CCCC1C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Chalcones, Monomeric stilbenes, Oligomeric stibenes |
| Deep Smiles | Occcccc6)O))/C=C/cccO)ccc6)O))[C@H]C=CC)C[C@@H][C@H]6C=O)cccccc6O)))O)))))))cccccc6O)))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Diarylheptanoids |
| Scaffold Graph Node Level | OC(C1CCCCC1)C1C(C2CCCCC2)CCCC1C1CCC(CCC2CCCCC2)CC1 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2,4-dihydroxyphenyl)-[(1R,2S,6S)-6-(2,4-dihydroxyphenyl)-2-[4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl]-4-methylcyclohex-3-en-1-yl]methanone |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H30O9 |
| Scaffold Graph Node Bond Level | O=C(c1ccccc1)C1C(c2ccc(C=Cc3ccccc3)cc2)C=CCC1c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YYUHPJKWIHNMSV-UJOAHLBMSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1470588235294117 |
| Logs | -3.303 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.421 |
| Synonyms | kuwanon y |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=CC, c/C=C/c, cC(C)=O, cO |
| Compound Name | (2,4-Dihydroxyphenyl)-[(1R,2S,6S)-6-(2,4-dihydroxyphenyl)-2-[4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl]-4-methylcyclohex-3-en-1-yl]methanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 582.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.135774255813956 |
| Inchi | InChI=1S/C34H30O9/c1-17-10-25(23-8-6-21(36)15-28(23)39)32(34(43)24-9-7-22(37)16-29(24)40)26(11-17)33-30(41)12-18(13-31(33)42)2-3-19-4-5-20(35)14-27(19)38/h2-9,11-16,25-26,32,35-42H,10H2,1H3/b3-2+/t25-,26+,32-/m1/s1 |
| Smiles | CC1=C[C@@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C=C4O)/C=C/C5=C(C=C(C=C5)O)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Stilbenoids, Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Morus Macroura (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all