2-[5-[(3S,3aR,6S,6aR)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
PubChem CID: 101890596
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCCC(C2CCC3C(C4CCC5CC(C6CCCCC6)CC5C4)CCC23)C1)C1CCCCC1 |
| Np Classifier Class | Furofuranoid lignans, Neolignans |
| Deep Smiles | OCCC=O)cccccc6)OC)))O))))))cccccc6O))OC))))[C@H]OC[C@H][C@@H]5CO[C@@H]5cccOC))ccc6)CCO))CO5)cccccc6)OC)))O |
| Heavy Atom Count | 53.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | OC(CC1CCCC(C2OCC3C2COC3C2CCC3OC(C4CCCCC4)CC3C2)C1)C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[5-[(3S,3aR,6S,6aR)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H42O13 |
| Scaffold Graph Node Bond Level | O=C(Cc1cccc(C2OCC3C(c4ccc5c(c4)CC(c4ccccc4)O5)OCC23)c1)c1ccccc1 |
| Inchi Key | FZLRBYMBYSTTFS-MKSRZFMYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | herpetetrone |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC, cC(C)=O, cO, cOC |
| Compound Name | 2-[5-[(3S,3aR,6S,6aR)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one |
| Exact Mass | 730.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 730.263 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 730.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H42O13/c1-47-31-11-19(5-7-29(31)43)35(45)25(15-41)23-9-21(13-33(49-3)36(23)46)37-27-17-52-38(28(27)18-51-37)22-10-24-26(16-42)39(53-40(24)34(14-22)50-4)20-6-8-30(44)32(12-20)48-2/h5-14,25-28,37-39,41-44,46H,15-18H2,1-4H3/t25?,26?,27-,28-,37+,38+,39?/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)C(CO)C(=O)C2=CC(=C(C=C2)O)OC)[C@@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC6=C(C(=C5)OC)OC(C6CO)C7=CC(=C(C=C7)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