Pulchellamine A
PubChem CID: 24862587
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| Compound Synonyms | pulchellamine A, (2S)-2-(((3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno(4,5-b)furan-3-yl)methylamino)-4-amino-4-oxobutanoic acid, (2S)-2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]-4-amino-4-oxobutanoic acid, CHEMBL464500, 1007346-78-2 |
|---|---|
| Topological Polar Surface Area | 159.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 721.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S)-2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]-4-amino-4-oxobutanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -3.8 |
| Molecular Formula | C19H26N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YEGRITYHHMCDPK-DNTBNWOGSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -3.397 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.853 |
| Compound Name | Pulchellamine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.174 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 394.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.013171199999999605 |
| Inchi | InChI=1S/C19H26N2O7/c1-7-3-13(23)16-10(6-21-11(18(25)26)5-14(20)24)19(27)28-17(16)15-8(2)12(22)4-9(7)15/h9-13,15-17,21-23H,1-6H2,(H2,20,24)(H,25,26)/t9-,10-,11-,12-,13-,15-,16+,17+/m0/s1 |
| Smiles | C=C1C[C@@H]([C@H]2[C@@H](C(=O)O[C@@H]2[C@@H]3[C@H]1C[C@@H](C3=C)O)CN[C@@H](CC(=O)N)C(=O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saussurea Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all