Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005272

Phytochemical name: Hydroxylupanine

Synonymous chemical names:
hydoxylupanine, 13-hydroxylupanine, 13-hydroxy-lupanine, hydroxylupanine

External chemical identifiers:
CID:CID_73404, ZINC:ZINC000005191431, FDASRS:320ZHE5W55, SureChEMBL:SCHEMBL4260109, MolPort-047-605-632

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Chemical structure information

SMILES:
O[C@H]1CCN2[C@@H](C1)[C@H]1C[C@@H](C2)[C@@H]2N(C1)C(=O)CCC2

InChI:
InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10-,11-,12-,13+,14-/m0/s1

InChIKey:
JVYKIBAJVKEZSQ-YHQUGGNUSA-N

DeepSMILES:
O[C@H]CCN[C@@H]C6)[C@H]C[C@@H]C6)[C@@H]NC6)C=O)CCC6

Functional groups:
CO, CN(C)C, CC(=O)N(C)C

Link to spectral information:
MSBNK-NaToxAq-NA000368, MSBNK-NaToxAq-NA000338, MSBNK-NaToxAq-NA000339, MSBNK-NaToxAq-NA000340, MSBNK-NaToxAq-NA000341, MSBNK-NaToxAq-NA000342, MSBNK-NaToxAq-NA000369, MSBNK-NaToxAq-NA000399, MSBNK-NaToxAq-NA000371, MSBNK-NaToxAq-NA000372, MSBNK-NaToxAq-NA000397, MSBNK-NaToxAq-NA000398, MSBNK-NaToxAq-NA000312, MSBNK-NaToxAq-NA000400, MSBNK-NaToxAq-NA000370, MSBNK-NaToxAq-NA000311, MSBNK-NaToxAq-NA000313, MSBNK-NaToxAq-NA000309, MSBNK-NaToxAq-NA000310, MSBNK-NaToxAq-NA000219, MSBNK-NaToxAq-NA000220, MSBNK-NaToxAq-NA000221, MSBNK-NaToxAq-NA000222, MSBNK-NaToxAq-NA000249, MSBNK-NaToxAq-NA000250, MSBNK-NaToxAq-NA000251, MSBNK-NaToxAq-NA000223, MSBNK-NaToxAq-NA000253, MSBNK-NaToxAq-NA000279, MSBNK-NaToxAq-NA000280, MSBNK-NaToxAq-NA000281, MSBNK-NaToxAq-NA000282, MSBNK-NaToxAq-NA000283, MSBNK-NaToxAq-NA000252

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC2C3CC(CN12)C1CCCCN1C3

Scaffold Graph/Node level:
OC1CCCC2C3CC(CN12)C1CCCCN1C3

Scaffold Graph level:
CC1CCCC2C3CC4CCCCC4C(C3)CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Lupin alkaloids

ClassyFire Subclass: Sparteine, lupanine, and related alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Quinolizidine alkaloids

NP-Likeness score: 1.357

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Chemical structure download