Scutellarin metabolite M2
PubChem CID: 101012725
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| Compound Synonyms | Scutellarin metabolite M2, S-6,7-dig, SRG0P08C3B, UNII-SRG0P08C3B, Scutellarein-6,7-di-o-beta-D-glucuronide, 261638-68-0, 5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-6,7-diyl bis-beta-D-glucopyranosiduronic acid, beta-D-Glucopyranosiduronic acid, 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-6,7-diyl bis-, CHEMBL3542371, SCUTELLAREIN-6,7-DI-O-.BETA.-D-GLUCURONIDE, .BETA.-D-GLUCOPYRANOSIDURONIC ACID, 5-HYDROXY-2-(4-HYDROXYPHENYL)-4-OXO-4H-1-BENZOPYRAN-6,7-DIYL BIS-, 5-HYDROXY-2-(4-HYDROXYPHENYL)-4-OXO-4H-1-BENZOPYRAN-6,7-DIYL BIS-.BETA.-D-GLUCOPYRANOSIDURONIC ACID |
|---|---|
| Topological Polar Surface Area | 300.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3S,4S,5R,6S)-6-[6-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Is Pains | False |
| Molecular Formula | C27H26O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LULXLQZGNVNSQH-HDSNNEKOSA-N |
| Fcsp3 | 0.3703703703703703 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Scutellarin metabolite M2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.112 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 638.112 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 638.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.598030511111114 |
| Inchi | InChI=1S/C27H26O18/c28-8-3-1-7(2-4-8)10-5-9(29)13-11(41-10)6-12(42-26-19(35)15(31)17(33)22(44-26)24(37)38)21(14(13)30)43-27-20(36)16(32)18(34)23(45-27)25(39)40/h1-6,15-20,22-23,26-28,30-36H,(H,37,38)(H,39,40)/t15-,16-,17-,18-,19+,20+,22-,23-,26+,27+/m0/s1 |
| Smiles | C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients