Antiaroside A
PubChem CID: 46872576
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| Compound Synonyms | ANTIAROSIDE A, Periguloside, CHEMBL1169846, periplogenin 3-O-?-antiaropyranoside |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C29H44O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RAWRNCRYFFPACC-WYPUDXGVSA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -3.378 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.279 |
| Compound Name | Antiaroside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 536.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.000804400000003 |
| Inchi | InChI=1S/C29H44O9/c1-15-22(31)23(32)24(33)25(37-15)38-17-4-8-26(2)19-5-9-27(3)18(16-12-21(30)36-14-16)7-11-29(27,35)20(19)6-10-28(26,34)13-17/h12,15,17-20,22-25,31-35H,4-11,13-14H2,1-3H3/t15-,17+,18-,19+,20-,22+,23-,24-,25+,26-,27-,28+,29+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Antiaris Africana (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Antiaris Toxicaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Antiaris Welwitschii (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Lagenandra Toxicaria (Plant) Rel Props:Reference: