Summary

IMPPAT Phytochemical identifier: IMPHY011442

Phytochemical name: Tuberostemonine

Synonymous chemical names:
tuberostemonine

External chemical identifiers:
CID:100781, ChEMBL:CHEMBL517375, ChEBI:69383, ZINC:ZINC000038149089, SureChEMBL:SCHEMBL19197310, MolPort-003-873-355

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Chemical structure information

SMILES:
CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@@H]([C@@H]2[C@H]1OC(=O)[C@H]2C)C[C@H]3[C@@H]1C[C@@H](C(=O)O1)C

InChI:
InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/t11-,12-,13+,14+,15+,16-,17-,18+,19+,20-/m0/s1

InChIKey:
GYOGHROCTSEKDY-JJDZUBOLSA-N

DeepSMILES:
CC[C@@H][C@H]CCCCN[C@H]7[C@@H][C@@H][C@H]%11OC=O)[C@H]5C))))))C[C@H]5[C@@H]C[C@@H]C=O)O5))C

Functional groups:
CN(C)C, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(CC3CCCCN4C(C5CCC(=O)O5)CC2C34)O1

Scaffold Graph/Node level:
OC1CC2C(CC3CCCCN4C(C5CCC(O)O5)CC2C34)O1

Scaffold Graph level:
CC1CCC(C2CC3C4CC(C)CC4CC4CCCCC2C43)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Stemona alkaloids

ClassyFire Subclass: Stemoamide-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Stemona alkaloids

NP-Likeness score: 2.454

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Chemical structure download