Scutegalin B
PubChem CID: 44558986
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| Compound Synonyms | Scutegalin B, scutegalin-B, ((1R,2R,3R,4S,5R,6R,8R,10R,11R)-2-acetyloxy-3-hydroxy-5-(2-((2R,3S)-2-hydroxyoxolan-3-yl)ethyl)-4,5-dimethylspiro(9-oxatricyclo(6.2.2.01,6)dodecane-11,2'-oxirane)-10-yl) (E)-2-methylbut-2-enoate, [(1R,2R,3R,4S,5R,6R,8R,10R,11R)-2-acetyloxy-3-hydroxy-5-[2-[(2R,3S)-2-hydroxyoxolan-3-yl]ethyl]-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] (E)-2-methylbut-2-enoate, CHEMBL452746 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC34CCC(CC23)CC42CC2)C1 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | C/C=C/C=O)O[C@H]O[C@@H]C[C@H][C@@]6[C@@H]OC=O)C)))[C@H]O)[C@H][C@]6C)CC[C@H]CCO[C@H]5O)))))))))C))))[C@@]C6)OC3)))))))))))C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CC(CCC2CCOC2)C2CC3CC4(CO4)C2(C1)CO3 |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 934.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,3R,4S,5R,6R,8R,10R,11R)-2-acetyloxy-3-hydroxy-5-[2-[(2R,3S)-2-hydroxyoxolan-3-yl]ethyl]-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] (E)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H40O9 |
| Scaffold Graph Node Bond Level | C1CC(CCC2CCOC2)C2CC3CC4(CO4)C2(C1)CO3 |
| Inchi Key | YBXJRCICJBWNDE-XSBFJPEBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | scutegalin b |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C(=O)O[C@H](C)OC, CC(=O)OC, CO, CO[C@H](C)O, C[C@@]1(C)CO1 |
| Compound Name | Scutegalin B |
| Exact Mass | 508.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 508.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H40O9/c1-6-14(2)22(30)36-24-27-19(11-18(35-24)12-26(27)13-33-26)25(5,9-7-17-8-10-32-23(17)31)15(3)20(29)21(27)34-16(4)28/h6,15,17-21,23-24,29,31H,7-13H2,1-5H3/b14-6+/t15-,17+,18-,19-,20-,21+,23-,24-,25+,26+,27+/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1[C@@]23[C@H](C[C@@H](O1)C[C@]24CO4)[C@@]([C@@H]([C@H]([C@@H]3OC(=O)C)O)C)(C)CC[C@H]5CCO[C@H]5O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Galericulata (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145