(3R,4R,5S)-5-[4-hydroxy-3-[2-hydroxy-5-[(1S,2R,3R)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]-5-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-ol
PubChem CID: 101831583
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 208.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC(C3CCCC(C4CCCC(C5CCCC6CCCCC65)C4)C3)C2)CC1 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans, Neolignans |
| Deep Smiles | OC[C@@H]CcccOC))ccc6[C@@H][C@H]%10CO)))cccOC))ccc6)cccccc6O))OC))))[C@H]OC[C@][C@@H]5CO)))O)cccccc6)OC)))O)))))))))))))O))))))))O |
| Heavy Atom Count | 52.0 |
| Classyfire Class | Aryltetralin lignans |
| Scaffold Graph Node Level | C1CCC(C2COC(C3CCCC(C4CCCC(C5CCCC6CCCCC65)C4)C3)C2)CC1 |
| Classyfire Subclass | 9,9p-dihydroxyaryltetralin lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,4R,5S)-5-[4-hydroxy-3-[2-hydroxy-5-[(1S,2R,3R)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]-5-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-ol |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H44O13 |
| Scaffold Graph Node Bond Level | c1ccc(C2COC(c3cccc(-c4cccc(C5CCCc6ccccc65)c4)c3)C2)cc1 |
| Inchi Key | AGPXZLYNVBYGTK-GKJAATHNSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | cerberalignan l |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC, cO, cOC |
| Compound Name | (3R,4R,5S)-5-[4-hydroxy-3-[2-hydroxy-5-[(1S,2R,3R)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]-5-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-ol |
| Exact Mass | 720.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 720.278 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 720.8 |
| 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/C39H44O13/c1-48-31-10-19-7-22(15-40)27(16-41)35(24(19)14-30(31)44)20-8-25(36(45)33(11-20)50-3)26-9-21(12-34(51-4)37(26)46)38-28(17-42)39(47,18-52-38)23-5-6-29(43)32(13-23)49-2/h5-6,8-14,22,27-28,35,38,40-47H,7,15-18H2,1-4H3/t22-,27-,28+,35-,38+,39-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)[C@@H]3[C@H]([C@](CO3)(C4=CC(=C(C=C4)O)OC)O)CO)OC)O)[C@@H]5[C@H]([C@@H](CC6=CC(=C(C=C56)O)OC)CO)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 Cerbera Manghas (Plant) Rel Props:Reference:ISBN:9788172362089