Summary

IMPPAT Phytochemical identifier: IMPHY006831

Phytochemical name: 1alphaH,5alphaH-Tropane-3alpha,6beta,7beta-triol, 3-(2-methylcrotonate), (E)-

Synonymous chemical names:
meteloidine

External chemical identifiers:
CID:12312780, ZINC:ZINC000000900482

---

Chemical structure information

SMILES:
C/C=C(/C(=O)OC1C[C@@H]2[C@H]([C@H]([C@H](C1)N2C)O)O)C

InChI:
InChI=1S/C13H21NO4/c1-4-7(2)13(17)18-8-5-9-11(15)12(16)10(6-8)14(9)3/h4,8-12,15-16H,5-6H2,1-3H3/b7-4+/t8?,9-,10+,11-,12+

InChIKey:
YZFJTFVPCWEPND-LTDHHRLMSA-N

DeepSMILES:
C/C=C/C=O)OCC[C@@H][C@H][C@H][C@H]C7)N5C)))O))O)))))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC(C1)N2

Scaffold Graph/Node level:
C1CC2CCC(C1)N2

Scaffold Graph level:
C1CC2CCC(C1)C2

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Tropane alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Tropane alkaloids

NP-Likeness score: 2.33

---

Chemical structure download