Scutehenanine C
PubChem CID: 44556949
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| Compound Synonyms | scutehenanine C, ((1S,3S,4aR,5S,6R,6aR,10aS,10bS)-6-benzoyloxy-5-hydroxy-4a,6a,10b-trimethyl-7-methylidene-2'-oxospiro(1,2,5,6,8,9,10,10a-octahydrobenzo(f)chromene-3,4'-oxolane)-1-yl) pyridine-3-carboxylate, [(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-6-benzoyloxy-5-hydroxy-4a,6a,10b-trimethyl-7-methylidene-2'-oxospiro[1,2,5,6,8,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate, CHEMBL1077450 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-6-benzoyloxy-5-hydroxy-4a,6a,10b-trimethyl-7-methylidene-2'-oxospiro[1,2,5,6,8,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C33H37NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GMMYKYNDSYLONO-GRTFKUIQSA-N |
| Fcsp3 | 0.5151515151515151 |
| Logs | -4.511 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.768 |
| Compound Name | Scutehenanine C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 575.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 575.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 575.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.965008171428574 |
| Inchi | InChI=1S/C33H37NO8/c1-20-10-8-14-23-30(20,2)27(41-28(37)21-11-6-5-7-12-21)26(36)32(4)31(23,3)24(16-33(42-32)17-25(35)39-19-33)40-29(38)22-13-9-15-34-18-22/h5-7,9,11-13,15,18,23-24,26-27,36H,1,8,10,14,16-17,19H2,2-4H3/t23-,24-,26-,27-,30-,31-,32-,33-/m0/s1 |
| Smiles | C[C@@]12[C@H]3CCCC(=C)[C@@]3([C@H]([C@@H]([C@@]1(O[C@@]4(C[C@@H]2OC(=O)C5=CN=CC=C5)CC(=O)OC4)C)O)OC(=O)C6=CC=CC=C6)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all