Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000865

Phytochemical name: [(1R,4R,5S,6R,16R)-6-Hydroxy-4,5,6-trimethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-en-5-yl] acetate

Synonymous chemical names:
spectabiline

External chemical identifiers:
CID:CID_259727, ChEMBL:CHEMBL1987428, ZINC:ZINC000031666782

---

Chemical structure information

SMILES:
CC(=O)O[C@@]1(C)[C@@H](C)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O

InChI:
InChI=1S/C18H25NO7/c1-10-15(21)25-13-6-8-19-7-5-12(14(13)19)9-24-16(22)17(3,23)18(10,4)26-11(2)20/h5,10,13-14,23H,6-9H2,1-4H3/t10-,13+,14+,17-,18-/m0/s1

InChIKey:
ZVBPCOQJPAOXMI-AGMGMWSQSA-N

DeepSMILES:
CC=O)O[C@@]C)[C@@H]C)C=O)O[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@]%14C)O

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

---

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: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tricarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 2.615

---

Chemical structure download