Summary

IMPPAT Phytochemical identifier: IMPHY012526

Phytochemical name: Delcorine

Synonymous chemical names:
delcorine

External chemical identifiers:
CID:441724, ChEBI:4380, SureChEMBL:SCHEMBL4281363

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Chemical structure information

SMILES:
COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](O)[C@]2(C3N(C1)CC)OCO[C@@]12[C@@H]2[C@H]4C[C@@H]([C@@H]2OC)[C@H](C1)OC)OC

InChI:
InChI=1S/C26H41NO7/c1-6-27-11-23(12-29-2)8-7-17(31-4)25-15-9-14-16(30-3)10-24(18(15)19(14)32-5)26(22(25)27,34-13-33-24)21(28)20(23)25/h14-22,28H,6-13H2,1-5H3/t14-,15-,16+,17+,18-,19+,20-,21+,22?,23+,24-,25+,26-/m1/s1

InChIKey:
XTLROSDJDZHIIK-VIGIWSGCSA-N

DeepSMILES:
COC[C@@]CC[C@@H][C@@][C@@H]6[C@H]O)[C@]C5NC%11)CC))))OCO[C@]5[C@@H][C@H]%10C[C@@H][C@@H]5OC)))[C@H]C7)OC)))))))))))))))OC

Functional groups:
C1OCCO1, CN(C)C, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1

Scaffold Graph/Node level:
C1CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1

Scaffold Graph level:
C1CC2CCC3C4(C1)C2CC31CCCC12CCC1CC4C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Terpenoid alkaloids

NP-Likeness score: 3.679

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Chemical structure download