3-Hydroxy-2-[2-hydroxy-5-[6-[4-hydroxy-3-[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-oxopropan-2-yl]-5-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
PubChem CID: 90477748
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 211.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCCC(C2CCC3C(C4CCCC(CC(C)C5CCCCC5)C4)CCC23)C1)C1CCCCC1 |
| Np Classifier Class | Furofuranoid lignans, Neolignans |
| Deep Smiles | OCCC=O)cccccc6)OC)))O))))))cccccc6O))OC))))COCCC5COC5cccOC))ccc6)CC=O)cccccc6)OC)))O))))))CO))))O |
| Heavy Atom Count | 54.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | OC(CC1CCCC(C2OCC3C2COC3C2CCCC(CC(O)C3CCCCC3)C2)C1)C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-2-[2-hydroxy-5-[6-[4-hydroxy-3-[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-oxopropan-2-yl]-5-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propan-1-one |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H42O14 |
| Scaffold Graph Node Bond Level | O=C(Cc1cccc(C2OCC3C(c4cccc(CC(=O)c5ccccc5)c4)OCC23)c1)c1ccccc1 |
| Inchi Key | WNORFEQLNXMMPP-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | herpetetradione |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC, cC(C)=O, cO, cOC |
| Compound Name | 3-Hydroxy-2-[2-hydroxy-5-[6-[4-hydroxy-3-[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-oxopropan-2-yl]-5-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propan-1-one |
| Exact Mass | 746.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 746.257 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 746.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H42O14/c1-49-31-11-19(5-7-29(31)43)35(45)25(15-41)23-9-21(13-33(51-3)37(23)47)39-27-17-54-40(28(27)18-53-39)22-10-24(38(48)34(14-22)52-4)26(16-42)36(46)20-6-8-30(44)32(12-20)50-2/h5-14,25-28,39-44,47-48H,15-18H2,1-4H3 |
| Smiles | COC1=CC(=CC(=C1O)C(CO)C(=O)C2=CC(=C(C=C2)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)O)C(CO)C(=O)C6=CC(=C(C=C6)O)OC |
| 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