Summary

IMPPAT Phytochemical identifier: IMPHY013541

Phytochemical name: Kesselringine

Synonymous chemical names:
kesselringine

External chemical identifiers:
CID:76967674, FDASRS:E941TI35EP

---

Chemical structure information

SMILES:
CO[C@]12Oc3c(O)cc4c5c3[C@@](C1)(CC[C@H]5NCC4)CC[C@H]2O

InChI:
InChI=1S/C18H23NO4/c1-22-18-9-17(6-3-13(18)21)5-2-11-14-10(4-7-19-11)8-12(20)16(23-18)15(14)17/h8,11,13,19-21H,2-7,9H2,1H3/t11-,13-,17+,18+/m1/s1

InChIKey:
LEFDMAOTHOSJAA-MBUVNVKMSA-N

DeepSMILES:
CO[C@]OccO)cccc6[C@@]C%10)CC[C@H]6NCC%10))))))CC[C@H]%12O

Functional groups:
CNC, CO, cO, cO[C@@](C)(C)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c3c4c1CCNC4CCC31CCCC(C1)O2

Scaffold Graph/Node level:
C1CC2CC3(C1)CCC1NCCC4CCC(O2)C3C41

Scaffold Graph level:
C1CC2CCC3CC4CCCC5(CCC(C1)C2C35)C4

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.918

---

Chemical structure download