[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-[(1S,2R,6R)-6-(2,4-dihydroxyphenyl)-2-[4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl]-4-methylcyclohex-3-en-1-yl]methanone
PubChem CID: 101685339
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| 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 |
| Deep Smiles | CC=CCccO)cccc6O))C=O)[C@@H][C@@H]C=CC[C@H]6cccccc6O)))O)))))))C)))ccO)cccc6O)))/C=C/cccccc6O)))O)))))))))))))))))))))C |
| Heavy Atom Count | 48.0 |
| 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 | 1170.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-[(1S,2R,6R)-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 | 7.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H38O9 |
| Scaffold Graph Node Bond Level | O=C(c1ccccc1)C1C(c2ccc(C=Cc3ccccc3)cc2)C=CCC1c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HGFWVFTZYRJFRI-LJBAAKLNSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2051282051282051 |
| Logs | -2.39 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.675 |
| Synonyms | kuwanol e |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=CC, CC=C(C)C, c/C=C/c, cC(C)=O, cO |
| Compound Name | [2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-[(1S,2R,6R)-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 | 650.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 650.7 |
| 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 | -8.5989888 |
| Inchi | InChI=1S/C39H38O9/c1-20(2)4-10-27-31(42)13-12-28(38(27)47)39(48)36-29(26-11-9-25(41)19-33(26)44)14-21(3)15-30(36)37-34(45)16-22(17-35(37)46)5-6-23-7-8-24(40)18-32(23)43/h4-9,11-13,15-19,29-30,36,40-47H,10,14H2,1-3H3/b6-5+/t29-,30+,36-/m0/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)CC=C(C)C)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