Picrasinoside D
PubChem CID: 44576018
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| Compound Synonyms | Picrasinoside D, ((1S,2S,6S,7S,9R,11S,13S,14R,15S,16S,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-3-oxo-11-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-10-oxatetracyclo(7.7.1.02,7.013,17)heptadec-4-en-16-yl) acetate, [(1S,2S,6S,7S,9R,11S,13S,14R,15S,16S,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-3-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate, CHEMBL442875 |
|---|---|
| Topological Polar Surface Area | 170.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1S,2S,6S,7S,9R,11S,13S,14R,15S,16S,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-3-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C30H46O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HEYCCSZPZMLAOR-IKZOBRIXSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.851 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.236 |
| Compound Name | Picrasinoside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.299 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 598.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.952953200000001 |
| Inchi | InChI=1S/C30H46O12/c1-12-8-17(37-6)27(36)30(5)15(12)9-19-29(4)16(13(2)24(38-7)25(26(29)30)39-14(3)32)10-20(41-19)42-28-23(35)22(34)21(33)18(11-31)40-28/h8,12-13,15-16,18-26,28,31,33-35H,9-11H2,1-7H3/t12-,13-,15+,16+,18-,19-,20+,21-,22+,23-,24+,25-,26+,28+,29-,30+/m1/s1 |
| Smiles | C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@H]([C@@H]4C[C@@H](O3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)OC)OC(=O)C)C)C)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Ailanthoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all