Trichosetin
PubChem CID: 91819764
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | trichosetin, N-desmethylequisetin, CHEBI:142133, (3Z,5S)-3-[{(1S,2R,4aS,6R,8aR)-1,6-dimethyl-2-[(1E)-prop-1-en-1-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl}(hydroxy)methylidene]-5-(hydroxymethyl)pyrrolidine-2,4-dione, (3Z,5S)-3-(((1S,2R,4aS,6R,8aR)-1,6-dimethyl-2-((1E)-prop-1-en-1-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)(hydroxy)methylidene)-5-(hydroxymethyl)pyrrolidine-2,4-dione, (3Z,5S)-3-(((1S,2R,4aS,6R,8aR)-1,6-dimethyl-2-((E)-prop-1-enyl)-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-hydroxymethylidene)-5-(hydroxymethyl)pyrrolidine-2,4-dione, (3Z,5S)-3-[[(1S,2R,4aS,6R,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(hydroxymethyl)pyrrolidine-2,4-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 86.6 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C)C1CC1CCCC2CCCCC21 |
| Np Classifier Class | 3-Decalinoyltetramic acids |
| Deep Smiles | C/C=C/[C@@H]C=C[C@H][C@H][C@]6C)/C=C/C=O)N[C@H]C/5=O))CO))))))/O)))CC[C@H]C6)C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Pyrrolidines |
| Scaffold Graph Node Level | OC1CNC(O)C1CC1CCCC2CCCCC21 |
| Classyfire Subclass | Pyrrolidones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3Z,5S)-3-[[(1S,2R,4aS,6R,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(hydroxymethyl)pyrrolidine-2,4-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H29NO4 |
| Scaffold Graph Node Bond Level | O=C1CNC(=O)C1=CC1CC=CC2CCCCC12 |
| Inchi Key | TYCWBBBQIATAJE-GEZPOGBYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | trichosetin |
| Esol Class | Moderately soluble |
| Functional Groups | C/C(O)=C1C(=O)CNC1=O, C/C=C/C, CC=CC, CO |
| Compound Name | Trichosetin |
| Exact Mass | 359.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 359.21 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 359.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H29NO4/c1-4-5-14-8-7-13-10-12(2)6-9-15(13)21(14,3)19(25)17-18(24)16(11-23)22-20(17)26/h4-5,7-8,12-16,23,25H,6,9-11H2,1-3H3,(H,22,26)/b5-4+,19-17-/t12-,13-,14-,15-,16+,21-/m1/s1 |
| Smiles | C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](CC[C@H]2[C@]1(C)/C(=C/3\C(=O)[C@@H](NC3=O)CO)/O)C |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Polyketides |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075