Summary

IMPPAT Phytochemical identifier: IMPHY002447

Phytochemical name: Delavine

Synonymous chemical names:
delavine

External chemical identifiers:
CID:101634962

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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]1CC[C@@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2C1C)C

InChI:
InChI=1S/C27H45NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-26,29-30H,4-14H2,1-3H3/t15-,16?,17-,18-,19+,20+,21-,22+,23-,24+,25-,26+,27+/m0/s1

InChIKey:
NEMWYOKGHGSVSC-MPVLOGSHSA-N

DeepSMILES:
O[C@H]CC[C@][C@H]C6)[C@H]O)C[C@@H][C@@H]6C[C@@H][C@H]5CC[C@@H][C@H]6CNC[C@@H]C)CC[C@H]6C%10C)))))))))))))))))))))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: 2.59

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Chemical structure download