Pterosides
PubChem CID: 191640
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| Compound Synonyms | Pterosides, 62043-50-9, (2S,3S)-3-hydroxy-7-(hydroxymethyl)-2,5-dimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one, 1H-Inden-1-one, 6-(2-(beta-D-glucopyranosyloxy)ethyl)-2,3-dihydro-3-hydroxy-7-(hydroxymethyl)-2,5-dimethyl-, (2S-trans)-, (2S,3S)-3-hydroxy-7-(hydroxymethyl)-2,5-dimethyl-6-(2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyethyl)-2,3-dihydroinden-1-one, (2S,3S)-Pterosin S 14-O-glucoside, DTXSID10977597, AKOS040734637, 2-[1-Hydroxy-4-(hydroxymethyl)-2,6-dimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl]ethyl hexopyranoside |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3S)-3-hydroxy-7-(hydroxymethyl)-2,5-dimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C20H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QUCQWGWEDCGWFJ-NLKQLHMRSA-N |
| Fcsp3 | 0.65 |
| Logs | -1.625 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.345 |
| Compound Name | Pterosides |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 412.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2659004482758625 |
| Inchi | InChI=1S/C20H28O9/c1-8-5-11-14(16(24)9(2)15(11)23)12(6-21)10(8)3-4-28-20-19(27)18(26)17(25)13(7-22)29-20/h5,9,13,15,17-23,25-27H,3-4,6-7H2,1-2H3/t9-,13+,15-,17+,18-,19+,20+/m0/s1 |
| Smiles | C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Karakolicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chamaecyparis Lawsoniana (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Coriaria Myrtifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Kydia Calycina (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all