Summary

IMPPAT Phytochemical identifier: IMPHY012282

Phytochemical name: Irehdiamine A

Synonymous chemical names:
irehdiamine, irehdiamine a

External chemical identifiers:
CID:92198, ZINC:ZINC000006030246

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Chemical structure information

SMILES:
N[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](N)C)C)C1)C

InChI:
InChI=1S/C21H36N2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,13,15-19H,5-12,22-23H2,1-3H3/t13-,15-,16-,17+,18-,19-,20-,21+/m0/s1

InChIKey:
XDELLWIDOQOKHV-YZXCLFAISA-N

DeepSMILES:
N[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]N)C))))))C))))))))C6))C

Functional groups:
CC=C(C)C, CN

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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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: Pregnane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 2.71

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Chemical structure download