Pulchellamine B
PubChem CID: 24862637
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| Compound Synonyms | pulchellamine B, 4-(((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)butanoic acid, 4-[[(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]butanoic acid, CHEMBL516879, 1007346-79-3 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 617.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 4-[[(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]butanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -2.4 |
| Molecular Formula | C19H27NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YEJKKCAGDPUPJK-OUQBJTOZSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -1.629 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.152 |
| Compound Name | Pulchellamine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 365.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 365.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 365.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.21024120000000124 |
| Inchi | InChI=1S/C19H27NO6/c1-9-6-14(22)17-12(8-20-5-3-4-15(23)24)19(25)26-18(17)16-10(2)13(21)7-11(9)16/h11-14,16-18,20-22H,1-8H2,(H,23,24)/t11-,12-,13-,14-,16-,17+,18+/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)CNCCCC(=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