Summary

IMPPAT Phytochemical identifier: IMPHY012364

Phytochemical name: Cronaburmine

Synonymous chemical names:
cronaburmine

External chemical identifiers:
CID:156170

---

Chemical structure information

SMILES:
O=C1OC2CCN3C2C(=CC3)COC(=O)C(C(C1C)C)C(O)C

InChI:
InChI=1S/C17H25NO5/c1-9-10(2)16(20)23-13-5-7-18-6-4-12(15(13)18)8-22-17(21)14(9)11(3)19/h4,9-11,13-15,19H,5-8H2,1-3H3

InChIKey:
PDQYTWFUGHCZNA-UHFFFAOYSA-N

DeepSMILES:
O=COCCCNC5C=CC5))COC=O)CCC%14C))C))CO)C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC(=O)OC2CCN3CC=C(CO1)C23

Scaffold Graph/Node level:
OC1CCCC(O)OC2CCN3CCC(CO1)C23

Scaffold Graph level:
CC1CCCC(C)CC2CCC3CCC(CC1)C32

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrrolizines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 2.199

---

Chemical structure download