Eruberin B
PubChem CID: 44257137
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| Compound Synonyms | ERUBERIN B, CHEBI:186748, LMPK12020168, (2S,4S,5S)-2-[[(2R,4S)-4-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 237.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CC(CC3CCCCC3)C3CCC(C4CCCCC4)CC3C2)CC1 |
| Np Classifier Class | Flavandiols (Leucoanthocyanidins) |
| Deep Smiles | COcccccc6))[C@H]C[C@H]O)ccO6)cC)ccc6O[C@@H]OCCO))[C@H][C@@H]C6O))O))O)))))))C))O[C@@H]OCCO))[C@H][C@@H]C6O))O))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CCC3C(OC4CCCCO4)CC(OC4CCCCO4)CC3O2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 937.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,4S,5S)-2-[[(2R,4S)-4-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H40O15 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCc3c(OC4CCCCO4)cc(OC4CCCCO4)cc3O2)cc1 |
| Inchi Key | WZHCAAJIMBUYAS-OLTMIKEFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | eruberin b |
| Esol Class | Soluble |
| Functional Groups | CO, cOC, cO[C@@H](C)OC |
| Compound Name | Eruberin B |
| Exact Mass | 640.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 640.237 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 640.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H40O15/c1-11-26(44-29-24(38)22(36)20(34)17(9-31)42-29)12(2)28(45-30-25(39)23(37)21(35)18(10-32)43-30)19-15(33)8-16(41-27(11)19)13-4-6-14(40-3)7-5-13/h4-7,15-18,20-25,29-39H,8-10H2,1-3H3/t15-,16+,17?,18?,20+,21+,22-,23-,24?,25?,29-,30-/m0/s1 |
| Smiles | CC1=C2C(=C(C(=C1O[C@H]3C([C@H]([C@@H](C(O3)CO)O)O)O)C)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)[C@H](C[C@@H](O2)C5=CC=C(C=C5)OC)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glaphyropteridopsis Erubescens (Plant) Rel Props:Reference:ISBN:9788185042114