Summary

IMPPAT Phytochemical identifier: IMPHY012853

Phytochemical name: Buxamine A

Synonymous chemical names:
buxamine a

External chemical identifiers:
CID:5468622, ChEMBL:CHEMBL1651047, ChEBI:70428, ZINC:ZINC000006005408

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Chemical structure information

SMILES:
CN([C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2C(=C1)CC[C@@H](C2(C)C)N(C)C)C)C)C

InChI:
InChI=1S/C28H48N2/c1-19(29(6)7)22-15-17-28(5)24-12-11-23-20(18-21(24)14-16-27(22,28)4)10-13-25(30(8)9)26(23,2)3/h14,18-19,22-25H,10-13,15-17H2,1-9H3/t19-,22+,23+,24+,25-,27+,28-/m0/s1

InChIKey:
ZUILVKYUNYJWMV-JTRBZCFYSA-N

DeepSMILES:
CN[C@H][C@H]CC[C@@][C@]5C)CC=C[C@H]6CC[C@@H]C=C7)CC[C@@H]C6C)C))NC)C))))))))))))))C)))))C))C

Functional groups:
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: 2.775

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Chemical structure download