4-[[5-[2-[2-[2-(4-Hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenol
PubChem CID: 101287069
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 204.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC(C3CCC4CC(C5CCC6CC(C7CCC8CC(C9CCCCC9)CC8C7)CC6C5)CC4C3)C2)CC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | COcccccc6OCC5CO)))cccOC))ccc6)CCO))CO5)cccccc6)OC)))O)))))))))))))))))COccC5CO)))cccc6OC))))COCCC5CO)))Ccccccc6)OC)))O |
| Heavy Atom Count | 65.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | C1CCC(CC2COC(C3CCC4OC(C5CCC6OC(C7CCC8OC(C9CCCCC9)CC8C7)CC6C5)CC4C3)C2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[[5-[2-[2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenol |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C50H54O15 |
| Scaffold Graph Node Bond Level | c1ccc(CC2COC(c3ccc4c(c3)CC(c3ccc5c(c3)CC(c3ccc6c(c3)CC(c3ccccc3)O6)O5)O4)C2)cc1 |
| Inchi Key | BXBQFZMPZDWGJY-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | herpepentol |
| Esol Class | Poorly soluble |
| Functional Groups | CO, COC, cO, cOC |
| Compound Name | 4-[[5-[2-[2-[2-(4-Hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenol |
| Exact Mass | 894.346 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 894.346 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 895.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C50H54O15/c1-57-39-11-24(6-8-37(39)55)10-29-23-62-44(33(29)19-51)26-12-30-35(21-53)46(64-49(30)41(16-26)59-3)28-14-32-36(22-54)47(65-50(32)43(18-28)61-5)27-13-31-34(20-52)45(63-48(31)42(17-27)60-4)25-7-9-38(56)40(15-25)58-2/h6-9,11-18,29,33-36,44-47,51-56H,10,19-23H2,1-5H3 |
| Smiles | COC1=CC(=CC2=C1OC(C2CO)C3=CC4=C(C(=C3)OC)OC(C4CO)C5=CC6=C(C(=C5)OC)OC(C6CO)C7=CC(=C(C=C7)O)OC)C8C(C(CO8)CC9=CC(=C(C=C9)O)OC)CO |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Herpetospermum Pedunculosum (Plant) Rel Props:Reference:ISBN:9788185042138