Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007637

Phytochemical name: 5-Hydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadecane-3,7-dione

Synonymous chemical names:
crocandine

External chemical identifiers:
CID:CID_156034

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Chemical structure information

SMILES:
O=C1OC2CCN3C2C(CC3)COC(=O)C(C(C1C)(C)O)C

InChI:
InChI=1S/C16H25NO5/c1-9-14(18)21-8-11-4-6-17-7-5-12(13(11)17)22-15(19)10(2)16(9,3)20/h9-13,20H,4-8H2,1-3H3

InChIKey:
HUXORIJETCKEAL-UHFFFAOYSA-N

DeepSMILES:
O=COCCCNC5CCC5))COC=O)CCC%14C))C)O))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC(=O)OC2CCN3CCC(CO1)C23

Scaffold Graph/Node level:
OC1CCCC(O)OC2CCN3CCC(CO1)C23

Scaffold Graph level:
CC1CCCC(C)CC2CCC3CCC(CC1)C32

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrrolizidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 2.16

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Chemical structure download