Summary

IMPPAT Phytochemical identifier: IMPHY007382

Phytochemical name: N-desmethylequisetin

Synonymous chemical names:
trichosetin

External chemical identifiers:
CID:91819764, ChEBI:142133

---

Chemical structure information

SMILES:
C/C=C/[C@@H]1C=C[C@H]2[C@H]([C@]1(C)/C(=C1/C(=O)N[C@H](C1=O)CO)/O)CC[C@H](C2)C

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

InChIKey:
TYCWBBBQIATAJE-GEZPOGBYSA-N

DeepSMILES:
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

Functional groups:
C/C(O)=C1C(=O)CNC1=O, C/C=C/C, CC=CC, CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CNC(=O)C1=CC1CC=CC2CCCCC12

Scaffold Graph/Node level:
OC1CNC(O)C1CC1CCCC2CCCCC21

Scaffold Graph level:
CC1CCC(C)C1CC1CCCC2CCCCC21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrrolidines

ClassyFire Subclass: Pyrrolidones

NP Classifier Biosynthetic pathway: Amino acids and Peptides, Polyketides

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: 3-Decalinoyltetramic acids

NP-Likeness score: 2.591

---

Chemical structure download