Summary

IMPPAT Phytochemical identifier: IMPHY010859

Phytochemical name: Tuberostemonone

Synonymous chemical names:
tuberostemonone

External chemical identifiers:
CID:6426912, ZINC:ZINC000033949476

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Chemical structure information

SMILES:
CC[C@@H]1[C@@H]2CCCCN(C2=O)[C@@H](CC(=O)[C@H]2[C@H]1OC(=O)[C@H]2C)[C@@H]1C[C@@H](C(=O)O1)C

InChI:
InChI=1S/C22H31NO6/c1-4-13-14-7-5-6-8-23(20(14)25)15(17-9-11(2)21(26)28-17)10-16(24)18-12(3)22(27)29-19(13)18/h11-15,17-19H,4-10H2,1-3H3/t11-,12-,13+,14-,15-,17-,18-,19-/m0/s1

InChIKey:
CHQGOWAOLJKTQX-NNCXNHCTSA-N

DeepSMILES:
CC[C@@H][C@@H]CCCCNC7=O))[C@@H]CC=O)[C@H][C@H]%12OC=O)[C@H]5C))))))))[C@@H]C[C@@H]C=O)O5))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(=O)CC(C3CCC(=O)O3)N3CCCCC(CC2O1)C3=O

Scaffold Graph/Node level:
OC1CC2C(O)CC(C3CCC(O)O3)N3CCCCC(CC2O1)C3O

Scaffold Graph level:
CC1CCC(C2CC(C)C3CC(C)CC3CC3CCCCC2C3C)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactams

ClassyFire Subclass: Caprolactams

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Stemona alkaloids

NP-Likeness score: 2.022

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Chemical structure download