Summary

IMPPAT Phytochemical identifier: IMPHY010474

Phytochemical name: Undulatine

Synonymous chemical names:
undulatine

External chemical identifiers:
CID:3083985, ChEMBL:CHEMBL4589413, ZINC:ZINC000033903740, FDASRS:3FMI5M8S6J

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Chemical structure information

SMILES:
CO[C@@H]1C[C@H]2N3CC[C@]2([C@@H]2[C@H]1O2)c1c(C3)c(OC)c2c(c1)OCO2

InChI:
InChI=1S/C18H21NO5/c1-20-11-6-13-18(17-16(11)24-17)3-4-19(13)7-9-10(18)5-12-15(14(9)21-2)23-8-22-12/h5,11,13,16-17H,3-4,6-8H2,1-2H3/t11-,13-,16+,17+,18+/m1/s1

InChIKey:
XHXKHSUJQVCHTA-NWVCDLTISA-N

DeepSMILES:
CO[C@@H]C[C@H]NCC[C@]5[C@@H][C@H]9O3)))ccC7)cOC))ccc6)OCO5

Functional groups:
CN(C)C, COC, C[C@H]1O[C@H]1C, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1c2c(cc3c1OCO3)C13CCN(C2)C1CCC1OC13

Scaffold Graph/Node level:
C1OC2CC3CN4CCC5(C3CC2O1)C1OC1CCC45

Scaffold Graph level:
C1CC2CC3CC4CCC5(C4CCC4CC45)C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Amaryllidaceae alkaloids

ClassyFire Subclass: Crinine- and haemanthamine-type amaryllidaceae alkaloids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Tyrosine alkaloids, Monoterpenoids

NP Classifier Class: Amarylidaceae alkaloids, Iridoids monoterpenoids, Isoquinoline alkaloids

NP-Likeness score: 2.636

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Chemical structure download