Summary

IMPPAT Phytochemical identifier: IMPHY007143

Phytochemical name: Solanidine

Synonymous chemical names:
solanidine

External chemical identifiers:
CID:65727, ChEMBL:CHEMBL1980466, ChEBI:28374, ZINC:ZINC000008220551, FDASRS:W7801OHM8B, SureChEMBL:SCHEMBL336752

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@@H]2N3C[C@H](CC2)C)C)C1)C

InChI:
InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1

InChIKey:
JVKYZPBMZPJNAJ-OQFNDJACSA-N

DeepSMILES:
O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@H]N5C[C@H]CC6))C))))))))))C))))))))C6))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3C(CC4C3CC3CCCCN34)C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C1CC1C2CC2CCCCN21

Scaffold Graph level:
C1CCC2C(C1)CC1C2CC2C3CCC4CCCCC4C3CCC12

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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: 2.5

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Chemical structure download