Pulchellamine F
PubChem CID: 24862016
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| Compound Synonyms | pulchellamine F, (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)-3-(1H-indol-3-yl)propanoic 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]-3-(1H-indol-3-yl)propanoic acid, CHEMBL516867, 1007346-83-9 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 860.0 |
| 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]-3-(1H-indol-3-yl)propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C26H30N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RSGXFKJWMJPECM-XQQBHHJWSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -2.788 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.067 |
| Compound Name | Pulchellamine F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.21 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 466.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.204793152941178 |
| Inchi | InChI=1S/C26H30N2O6/c1-12-7-21(30)23-17(26(33)34-24(23)22-13(2)20(29)9-16(12)22)11-28-19(25(31)32)8-14-10-27-18-6-4-3-5-15(14)18/h3-6,10,16-17,19-24,27-30H,1-2,7-9,11H2,(H,31,32)/t16-,17-,19-,20-,21-,22-,23+,24+/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](CC4=CNC5=CC=CC=C54)C(=O)O)O |
| Nring | 5.0 |
| 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