Summary

IMPPAT Phytochemical identifier: IMPHY012445

Phytochemical name: Buxaminone

Synonymous chemical names:
buxaminone

External chemical identifiers:
CID:188866

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Chemical structure information

SMILES:
CN([C@H]1CCC2=CC3=CC[C@]4([C@@]([C@@H]3CC[C@H]2C1(C)C)(C)CC[C@@H]4C(=O)C)C)C

InChI:
InChI=1S/C26H41NO/c1-17(28)20-13-15-26(5)22-10-9-21-18(16-19(22)12-14-25(20,26)4)8-11-23(27(6)7)24(21,2)3/h12,16,20-23H,8-11,13-15H2,1-7H3/t20-,21-,22-,23+,25-,26+/m1/s1

InChIKey:
MUTZYCDRKHRPOI-FAXZPQNASA-N

DeepSMILES:
CN[C@H]CCC=CC=CC[C@][C@@][C@@H]6CC[C@H]%11C%15C)C))))))C)CC[C@@H]5C=O)C))))))C))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2CCC2C1=CCC1CCCC12

Scaffold Graph/Node level:
C1CCC2CC3CCC4CCCC4C3CCC2C1

Scaffold Graph level:
C1CCC2CC3CCC4CCCC4C3CCC2C1

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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: 2.575

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Chemical structure download