Gentirigeoside D
PubChem CID: 44422967
Connections displayed (default: 10).
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| Compound Synonyms | GENTIRIGEOSIDE D, CHEMBL223242 |
|---|---|
| Topological Polar Surface Area | 227.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-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-methyloxane-2-carboxylic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Is Pains | False |
| Molecular Formula | C36H60O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KLVZORPHMPDCPQ-QFINJNEBSA-N |
| Fcsp3 | 0.9722222222222222 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Gentirigeoside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 700.403 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 700.403 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 700.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.084150600000004 |
| Inchi | InChI=1S/C36H60O13/c1-31-11-10-24(48-29-27(43)26(42)25(41)21(15-37)47-29)32(2,16-38)22(31)9-13-34(4)23(31)7-6-18-19(8-12-33(18,34)3)36(30(45)46)14-20(40)28(44)35(5,17-39)49-36/h18-29,37-44H,6-17H2,1-5H3,(H,45,46)/t18-,19+,20+,21-,22-,23-,24+,25-,26+,27-,28+,29+,31+,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)CO)O)O)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Argentea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alstonia Spatulata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Antirrhinum Majus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Artemisia Campestris (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Erythrina Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Gentiana Rigescens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Podocarpus Hallii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Strychnos Aculeata (Plant) Rel Props:Source_db:cmaup_ingredients