Summary

IMPPAT Phytochemical identifier: IMPHY005968

Phytochemical name: Alkaloid A

Synonymous chemical names:
alkaloid a

External chemical identifiers:
CID:5372257

---

Chemical structure information

SMILES:
C/C=C(C(=O)OC1CCN2C1C(=CC2)COC(=O)/C(=C/C)/CO)/C

InChI:
InChI=1S/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3/b12-4-,13-5+

InChIKey:
GOENJWUGVSLZDQ-JBWWEBJPSA-N

DeepSMILES:
C/C=CC=O)OCCCNC5C=CC5))COC=O)/C=C/C))/CO))))))))))))))/C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCN2C1

Scaffold Graph/Node level:
C1CC2CCCN2C1

Scaffold Graph level:
C1CC2CCCC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 2.467

---

Chemical structure download