[(1S,2R,6R)-2-[2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone
PubChem CID: 102375662
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(C1CCCCC1)C1C(C2CCCCC2)CCCC1C1CCC(C2CC3CCCCC3C2)CC1 |
| Np Classifier Class | 2-arylbenzofurans, Chalcones |
| Deep Smiles | CC=CCccO)cccc6O))C=O)[C@@H][C@@H]C=CC[C@H]6cccccc6O)))O)))))))C)))ccO)cccc6O)))coccc5)cccc6CC=CC)C)))))O))))))))))))))))))))))C |
| Heavy Atom Count | 53.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | OC(C1CCCCC1)C1C(C2CCCCC2)CCCC1C1CCC(C2CC3CCCCC3O2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,2R,6R)-2-[2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 9.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C44H44O9 |
| Scaffold Graph Node Bond Level | O=C(c1ccccc1)C1C(c2ccc(-c3cc4ccccc4o3)cc2)C=CCC1c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMXZFZDVDCIFKB-PZZKLQKOSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.25 |
| Logs | -1.476 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.014 |
| Synonyms | mulberrofuran t |
| Esol Class | Insoluble |
| Functional Groups | CC(C)=CC, CC=C(C)C, cC(C)=O, cO, coc |
| Compound Name | [(1S,2R,6R)-2-[2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 716.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 716.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 716.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -10.260208532075474 |
| Inchi | InChI=1S/C44H44O9/c1-22(2)6-10-29-34(46)15-13-31(42(29)51)43(52)40-32(28-12-9-27(45)21-36(28)48)16-24(5)17-33(40)41-37(49)18-26(19-38(41)50)39-20-25-8-14-35(47)30(44(25)53-39)11-7-23(3)4/h6-9,12-15,17-21,32-33,40,45-51H,10-11,16H2,1-5H3/t32-,33+,40-/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)C5=CC6=C(O5)C(=C(C=C6)O)CC=C(C)C)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Isoflavonoids, Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all