Antiaroside I
PubChem CID: 49799054
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| Compound Synonyms | Antiaroside I, 3-((3S,5S,8R,9R,10R,13R,14S,17R)-5,14-dihydroxy-13-methyl-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,4,6,7,8,9,10,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-17-yl)-2H-furan-5-one, 3-[(3S,5S,8R,9R,10R,13R,14S,17R)-5,14-dihydroxy-13-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,6,7,8,9,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one, CHEMBL1169854 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 954.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3-[(3S,5S,8R,9R,10R,13R,14S,17R)-5,14-dihydroxy-13-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,6,7,8,9,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C28H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CDXPKMOTHWNLCR-NSNGIORVSA-N |
| Fcsp3 | 0.8928571428571429 |
| Logs | -3.381 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.481 |
| Compound Name | Antiaroside I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 522.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6618370000000025 |
| Inchi | InChI=1S/C28H42O9/c1-14-22(30)23(31)24(32)25(36-14)37-16-3-4-19-17-5-8-26(2)18(15-11-21(29)35-13-15)7-10-28(26,34)20(17)6-9-27(19,33)12-16/h11,14,16-20,22-25,30-34H,3-10,12-13H2,1-2H3/t14-,16-,17+,18+,19+,20+,22-,23+,24+,25+,26+,27-,28-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@H]2CC[C@@H]3[C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Antiaris Toxicaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all