Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015720

Phytochemical name: Demissidine

Synonymous chemical names:
demissidine

External chemical identifiers:
CID:CID_101379, ChEMBL:CHEMBL2165408, ChEBI:CHEBI:166814, ZINC:ZINC000028539649, FDASRS:VG66W0726Y, SureChEMBL:SCHEMBL2683829

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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]1C[C@H]1[C@@H]2[C@H](C)[C@@H]2N1C[C@H](CC2)C)C)C

InChI:
InChI=1S/C27H45NO/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/h16-25,29H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1

InChIKey:
JALVTHFTYRPDMB-HRRTYWNUSA-N

DeepSMILES:
O[C@H]CC[C@][C@H]C6)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)))))))))C

Functional groups:
CO, CN(C)C

Link to spectral information:
MSBNK-Fiocruz-FIO00042, MSBNK-Fiocruz-FIO00043, MSBNK-Fiocruz-FIO00044, MSBNK-Fiocruz-FIO00045, MSBNK-Fiocruz-FIO00046

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC2C1CC1C2CC2CCCCN21

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: 2.22

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Chemical structure download