(3S,5R,6S,7S,8R,10S,12R)-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-triene-6,7,16-triol
PubChem CID: 21636259
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| Compound Synonyms | SCHEMBL16243021 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CC3CCCC4CC5CCCCC5CC(C2)C43)CC1 |
| Np Classifier Class | Flavandiols (Leucoanthocyanidins) |
| Deep Smiles | OC[C@H]O[C@H]Occ[C@@H]O[C@@H]7[C@H][C@@H]%11O))O))))C[C@@H]Oc6ccc%10C))O))C))))cccccc6))OC |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CC3OC4CCCOC4OC4CCCC(O2)C34)CC1 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 670.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,5R,6S,7S,8R,10S,12R)-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-triene-6,7,16-triol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H28O9 |
| Scaffold Graph Node Bond Level | c1ccc(C2CC3OC4CCCOC4Oc4cccc(c43)O2)cc1 |
| Inchi Key | BVWNFYIRLQDZHV-WIGWAHHJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | eruberin a |
| Esol Class | Soluble |
| Functional Groups | CO, COC, cO, cOC, cO[C@@H](C)OC |
| Compound Name | (3S,5R,6S,7S,8R,10S,12R)-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-triene-6,7,16-triol |
| Exact Mass | 460.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 460.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H28O9/c1-10-18(26)11(2)22-17-15(31-23-20(28)19(27)16(9-25)32-24(23)33-22)8-14(30-21(10)17)12-4-6-13(29-3)7-5-12/h4-7,14-16,19-20,23-28H,8-9H2,1-3H3/t14-,15+,16-,19-,20+,23-,24+/m1/s1 |
| Smiles | CC1=C(C(=C2C3=C1O[C@H](C[C@@H]3O[C@@H]4[C@H]([C@@H]([C@H](O[C@H]4O2)CO)O)O)C5=CC=C(C=C5)OC)C)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glaphyropteridopsis Erubescens (Plant) Rel Props:Reference:ISBN:9788185042114