6,8-dihydroxy-3-(4-hydroxyphenyl)-5-[3-methyl-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4H-naphthalen-1-one
PubChem CID: 22524183
Connections displayed (default: 10).
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| Topological Polar Surface Area | 256.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 6,8-dihydroxy-3-(4-hydroxyphenyl)-5-[3-methyl-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4H-naphthalen-1-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Is Pains | False |
| Molecular Formula | C33H42O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HUUIECVKUUJRGR-KUPIKGKNSA-N |
| Fcsp3 | 0.5454545454545454 |
| Rotatable Bond Count | 9.0 |
| Compound Name | 6,8-dihydroxy-3-(4-hydroxyphenyl)-5-[3-methyl-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4H-naphthalen-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 678.252 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 678.252 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 678.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8908408000000025 |
| Inchi | InChI=1S/C33H42O15/c1-13-23(38)26(41)28(43)31(45-13)47-30-17(14-4-6-15(35)7-5-14)10-18-16(19(36)11-20(37)22(18)25(30)40)8-9-33(2,3)48-32-29(44)27(42)24(39)21(12-34)46-32/h4-7,11,13,21,23-24,26-29,31-32,34-39,41-44H,8-10,12H2,1-3H3/t13-,21-,23+,24-,26-,27-,28-,29-,31+,32+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(CC3=C(C(=CC(=C3C2=O)O)O)CCC(C)(C)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Acuminatum (Plant) Rel Props:Source_db:cmaup_ingredients