Boehmenan K
PubChem CID: 637139
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| Compound Synonyms | Boehmenan K, [(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-((1E)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}prop-1-en-1-yl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methyl rel-(2E)-3-(4-hydroxy-3-methoxyphenyl)acrylat, [(E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate, 2-(4-Hydroxy-3-methoxyphenyl)-5-[3-(4-hydroxycinnamoyloxy)-1-propenyl]-3-(4-hydroxy-3-methoxycinnamoyloxymethyl)-7-methoxybenzodihydrofuran, 2-propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, [(2R,3S)-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-5-[(1E)-3-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]oxy]-1-propenyl]-7-methoxy-3-benzofuranyl]met, 3-(4-Hydroxy-phenyl)-acrylic acid 3-{2-(4-hydroxy-3-methoxy-phenyl)-3-[3-(4-hydroxy-3-methoxy-phenyl)-acryloyloxymethyl]-7-methoxy-2,3-dihydro-benzofuran-5-yl}-allyl ester, ((2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-((1E)-3-(((2E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy)prop-1-en-1-yl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl)methyl rel-(2E)-3-(4-hydroxy-3-methoxyphenyl)acrylat, ((E)-3-((2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)prop-2-enyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate, 2-(4-Hydroxy-3-methoxyphenyl)-5-(3-(4-hydroxycinnamoyloxy)-1-propenyl)-3-(4-hydroxy-3-methoxycinnamoyloxymethyl)-7-methoxybenzodihydrofuran, 2-propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, ((2R,3S)-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-5-((1E)-3-(((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)-1-propenyl)-7-methoxy-3-benzofuranyl)met, 3-(4-Hydroxy-phenyl)-acrylic acid 3-(2-(4-hydroxy-3-methoxy-phenyl)-3-(3-(4-hydroxy-3-methoxy-phenyl)-acryloyloxymethyl)-7-methoxy-2,3-dihydro-benzofuran-5-yl)-allyl ester |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 150.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCC1CCC2CC(C3CCCCC3)C(CCC(C)CCC3CCCCC3)C2C1)CCC1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives, Neolignans |
| Deep Smiles | COccc/C=C/COC=O)/C=C/cccccc6))O))))))))))))ccc6O[C@H][C@@H]5COC=O)/C=C/cccccc6)OC)))O)))))))))))cccccc6)OC)))O |
| Heavy Atom Count | 50.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCCCC1CCC2OC(C3CCCCC3)C(COC(O)CCC3CCCCC3)C2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H36O11 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC=Cc1ccc2c(c1)C(COC(=O)C=Cc1ccccc1)C(c1ccccc1)O2 |
| Inchi Key | RSPVKTUWOXRFIO-YMLDSBTCSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | boehmenan k |
| Esol Class | Poorly soluble |
| Functional Groups | c/C=C/C, c/C=C/C(=O)OC, cO, cOC |
| Compound Name | Boehmenan K |
| Exact Mass | 680.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 680.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 680.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C39H36O11/c1-45-33-20-25(8-14-31(33)41)10-17-37(44)49-23-30-29-19-26(5-4-18-48-36(43)16-9-24-6-12-28(40)13-7-24)21-35(47-3)39(29)50-38(30)27-11-15-32(42)34(22-27)46-2/h4-17,19-22,30,38,40-42H,18,23H2,1-3H3/b5-4+,16-9+,17-10+/t30-,38+/m1/s1 |
| Smiles | COC1=CC(=CC2=C1O[C@H]([C@@H]2COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)C4=CC(=C(C=C4)O)OC)/C=C/COC(=O)/C=C/C5=CC=C(C=C5)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylpropanoids (C6-C3), Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Hibiscus Cannabinus (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11314965