Gentirigeoside A
PubChem CID: 44422964
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| Compound Synonyms | GENTIRIGEOSIDE A, (2S,4S,5S)-4,5-dihydroxy-2-((3S,4S,5R,8R,9R,10R,13R,14R,17S)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-17-yl)-6,6-dimethyloxane-2-carboxylic acid, (2S,4S,5S)-4,5-dihydroxy-2-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6,6-dimethyloxane-2-carboxylic acid, CHEMBL373538 |
|---|---|
| Topological Polar Surface Area | 207.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,4S,5S)-4,5-dihydroxy-2-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6,6-dimethyloxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C36H60O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPJOLTRXAYBSEB-KMWDMBMQSA-N |
| Fcsp3 | 0.9722222222222222 |
| Logs | -3.162 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.606 |
| Compound Name | Gentirigeoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 684.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 684.408 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 684.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3659568000000055 |
| Inchi | InChI=1S/C36H60O12/c1-31(2)28(43)20(39)15-36(48-31,30(44)45)19-9-13-34(5)18(19)7-8-23-32(3)12-11-24(33(4,17-38)22(32)10-14-35(23,34)6)47-29-27(42)26(41)25(40)21(16-37)46-29/h18-29,37-43H,7-17H2,1-6H3,(H,44,45)/t18-,19+,20+,21-,22-,23-,24+,25-,26+,27-,28+,29+,32+,33-,34-,35-,36+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H]([C@]4(C)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@@]6(C[C@@H]([C@@H](C(O6)(C)C)O)O)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abies Pinsapo (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aglaia Argentea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Alstonia Spatulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Antirrhinum Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Artemisia Campestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Erythrina Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Gentiana Rigescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Podocarpus Hallii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Sphenoclea Zeylanica (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Strychnos Aculeata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all