Alpha-Antiarin
PubChem CID: 441842
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| Compound Synonyms | alpha-Antiarin, 23605-05-2, .alpha.-Antiarin, UNII-VPM8C16434, Antiarigenin + D-gulomethylose, VPM8C16434, (3S,5S,8R,9S,10S,12R,13S,14S,17R)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-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]phenanthrene-10-carbaldehyde, Antiarigenin + D-gulomethylose [German], Antiarin, .ALPHA.-ANTIARIN [MI], 3-((6-Deoxy-beta-D-glucopyranosyl)oxy)-5,12,14-trihydroxy-19-oxocard-20(22)-enolide, CARD-20(22)-ENOLIDE, 3-((6-DEOXY-.BETA.-D-GULOPYRANOSYL)OXY)-5,12,14-TRIHYDROXY-19-OXO-, (3.BETA.,5.BETA.,12.BETA.)-, Card-20(22)-enolide, 3-((6-deoxy-beta-D-glucopyranosyl)oxy)-5,12,14-trihydroxy-19-oxo-,(3-beta,5-beta,12-beta)-, Antiarigenin 3-O-beta-D-antiaroside, (3S,5S,8R,9S,10S,12R,13S,14S,17R)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-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)phenanthrene-10-carbaldehyde, C08847, SCHEMBL5085035, CHEMBL4441597, CHEBI:10214, DTXSID101318326, Q4774534, Q27108600, CARD-20(22)-ENOLIDE, 3-((6-DEOXY-BETA-D-GULOPYRANOSYL)OXY)-5,12,14-TRIHYDROXY-19-OXO-, (3BETA,5BETA,12BETA)- |
|---|---|
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (3S,5S,8R,9S,10S,12R,13S,14S,17R)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-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]phenanthrene-10-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C29H42O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MFIXZHBJWSBQJA-OZQKXHGLSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -3.026 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.066 |
| Compound Name | Alpha-Antiarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 566.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.055992800000003 |
| Inchi | InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)19-10-20(31)26(2)17(15-9-21(32)38-12-15)5-8-29(26,37)18(19)4-7-28(27,36)11-16/h9,13-14,16-20,22-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16+,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]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)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