Summary

IMPPAT Phytochemical identifier: IMPHY010927

Phytochemical name: Stemotinine

Synonymous chemical names:
stemotinine

External chemical identifiers:
CID:101160220, ZINC:ZINC000169646770

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Chemical structure information

SMILES:
O=C1O[C@@H](C[C@@H]1C)[C@@H]1CC[C@]23N1C[C@H](O2)CC[C@]13OC(=O)[C@@H](C1)C

InChI:
InChI=1S/C18H25NO5/c1-10-7-14(22-15(10)20)13-4-6-18-17(8-11(2)16(21)24-17)5-3-12(23-18)9-19(13)18/h10-14H,3-9H2,1-2H3/t10-,11+,12+,13-,14-,17-,18-/m0/s1

InChIKey:
GRCVOPKGGZCLPF-HMVZOGCKSA-N

DeepSMILES:
O=CO[C@@H]C[C@@H]5C)))[C@@H]CC[C@]N5C[C@H]O5)CC[C@@]7OC=O)[C@@H]C5)C

Functional groups:
COC(C)=O, C[C@@]1(C)OCCN1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC(C2CCC34OC(CCC35CCC(=O)O5)CN24)O1

Scaffold Graph/Node level:
OC1CCC(C2CCC34OC(CCC35CCC(O)O5)CN24)O1

Scaffold Graph level:
CC1CCC(C2CCC34CC(CCC35CCC(C)C5)CC24)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Stemona alkaloids

ClassyFire Subclass: Tuberostemospironine-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Stemona alkaloids

NP-Likeness score: 2.998

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Chemical structure download