Gagaminin
PubChem CID: 44575627
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| Compound Synonyms | Gagaminin, ((1S)-1-((3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-10,13-dimethyl-12-((E)-3-phenylprop-2-enoyl)oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta(a)phenanthren-17-yl)ethyl) pyridine-3-carboxylate, [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate, CHEMBL447929 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Is Pains | False |
| Molecular Formula | C36H43NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CQLUYSHACKIUHL-LNRKSMJRSA-N |
| Fcsp3 | 0.5277777777777778 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Gagaminin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 617.299 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 617.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 617.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.531715133333334 |
| Inchi | InChI=1S/C36H43NO8/c1-23(44-31(40)25-10-7-19-37-22-25)34(41)17-18-36(43)33(34,3)29(45-30(39)12-11-24-8-5-4-6-9-24)21-28-32(2)15-14-27(38)20-26(32)13-16-35(28,36)42/h4-13,19,22-23,27-29,38,41-43H,14-18,20-21H2,1-3H3/b12-11+/t23-,27-,28+,29+,32-,33+,34+,35-,36+/m0/s1 |
| Smiles | C[C@@H]([C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)/C=C/C5=CC=CC=C5)C)O)O)OC(=O)C6=CN=CC=C6 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Source_db:cmaup_ingredients