Summary

IMPPAT Phytochemical identifier: IMPHY003006

Phytochemical name: Solacongestidine

Synonymous chemical names:
solacongestine

External chemical identifiers:
CID:258526, ChEMBL:CHEMBL1966977, ChEBI:69481, ZINC:ZINC000073313915, SureChEMBL:SCHEMBL8432197

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](C1=NC[C@@H](CC1)C)C)C)C

InChI:
InChI=1S/C27H45NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h17-24,29H,5-16H2,1-4H3/t17-,18+,19+,20+,21+,22-,23+,24+,26+,27-/m1/s1

InChIKey:
MSKAAWFUKWQOQS-YNAJWQGRSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)=NC1

Scaffold Graph/Node level:
C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)NC1

Scaffold Graph level:
C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)CC1

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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: 2.432

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Chemical structure download