Gentirigenic acid
PubChem CID: 44423055
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| Compound Synonyms | GENTIRIGENIC ACID, GENTIRIGENate, (2S,4S,5S)-4,5-dihydroxy-2-((3S,4S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4-(hydroxymethyl)-4,8,10,14-tetramethyl-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)-3-hydroxy-4-(hydroxymethyl)-4,8,10,14-tetramethyl-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, CHEMBL387932, 939791-45-4 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 937.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2S,4S,5S)-4,5-dihydroxy-2-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4-(hydroxymethyl)-4,8,10,14-tetramethyl-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 |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Is Pains | False |
| Molecular Formula | C30H50O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UVHCBPZJADNRKK-FQPCDPSRSA-N |
| Fcsp3 | 0.9666666666666668 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Gentirigenic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.356 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 522.356 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 522.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.906882600000002 |
| Inchi | InChI=1S/C30H50O7/c1-25(2)23(34)19(32)15-30(37-25,24(35)36)18-9-13-28(5)17(18)7-8-21-26(3)12-11-22(33)27(4,16-31)20(26)10-14-29(21,28)6/h17-23,31-34H,7-16H2,1-6H3,(H,35,36)/t17-,18+,19+,20-,21-,22+,23+,26+,27-,28-,29-,30+/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)C)[C@@]5(C[C@@H]([C@@H](C(O5)(C)C)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