Summary

IMPPAT Phytochemical identifier: IMPHY007900

Phytochemical name: Delafrine

Synonymous chemical names:
delafrine

External chemical identifiers:
CID:101189431

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2([C@H](C1)[C@H](O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1C[C@@H]([C@H]1[C@H]2CN2CC(C)CCC2[C@@H]1C)O)C

InChI:
InChI=1S/C27H45NO3/c1-14-4-5-23-15(2)26-20(13-28(23)12-14)17-9-21-19(18(17)10-25(26)31)11-24(30)22-8-16(29)6-7-27(21,22)3/h14-26,29-31H,4-13H2,1-3H3/t14?,15-,16-,17+,18+,19-,20-,21-,22+,23?,24+,25-,26+,27+/m0/s1

InChIKey:
DRFSPDBMXZHMAP-BRYVYBRZSA-N

DeepSMILES:
O[C@H]CC[C@][C@H]C6)[C@H]O)C[C@@H][C@@H]6C[C@@H][C@H]5C[C@@H][C@H][C@H]6CNCCC)CCC6[C@@H]%10C)))))))))))O)))))))))))C

Functional groups:
CN(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CC2C3CN4CCCCC4CC3CCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CC2C3CN4CCCCC4CC3CCC21

Scaffold Graph level:
C1CCC2CC3C(CCC4C3CC3C5CCCCC5CCC34)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal alkaloids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Steroidal alkaloids

NP-Likeness score: 2.481

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Chemical structure download