Summary

IMPPAT Phytochemical identifier: IMPHY001734

Phytochemical name: Peimisine

Synonymous chemical names:
peimisine

External chemical identifiers:
CID:161294, ZINC:ZINC000070454883, SureChEMBL:SCHEMBL20544867, MolPort-020-005-870

---

Chemical structure information

SMILES:
O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC2=C(C)[C@]3(CC[C@@H]12)O[C@H]1[C@H]([C@H]3C)NC[C@H](C1)C)C

InChI:
InChI=1S/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3/t14-,16+,17-,18+,20-,21-,22+,24+,25-,26+,27-/m0/s1

InChIKey:
KYELXPJVGNZIGC-GKFGJCLESA-N

DeepSMILES:
O[C@H]CC[C@][C@H]C6)C=O)C[C@@H][C@@H]6CC=CC)[C@]CC[C@@H]96)))O[C@H][C@H][C@H]5C))NC[C@H]C6)C))))))))))))))))C

Functional groups:
CC(C)=C(C)C, CC(C)=O, CNC, CO, COC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3CCC4(C=C3CC2C2CCCCC12)CC1NCCCC1O4

Scaffold Graph/Node level:
OC1CC2C3CCC4(CC3CC2C2CCCCC12)CC1NCCCC1O4

Scaffold Graph level:
CC1CC2C3CCC4(CC5CCCCC5C4)CC3CC2C2CCCCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal alkaloids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Lysine alkaloids, Pseudoalkaloids

NP Classifier Class: Piperidine alkaloids, Steroidal alkaloids

NP-Likeness score: 3.043

---

Chemical structure download