Summary

IMPPAT Phytochemical identifier: IMPHY007597

Phytochemical name: Saussureamine C

Synonymous chemical names:
saussureamine c

External chemical identifiers:
CID:9998735, ChEMBL:CHEMBL3220830, ZINC:ZINC000013906701, SureChEMBL:SCHEMBL1231060

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Chemical structure information

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

InChI:
InChI=1S/C19H26N2O5/c1-9-3-6-12-13(8-21-14(18(23)24)7-15(20)22)19(25)26-17(12)16-10(2)4-5-11(9)16/h11-14,16-17,21H,1-8H2,(H2,20,22)(H,23,24)/t11-,12-,13-,14-,16-,17-/m0/s1

InChIKey:
MZFVEYVQALPRDY-HHHJXDIYSA-N

DeepSMILES:
NC=O)C[C@@H]C=O)O))NC[C@@H]C=O)O[C@H][C@H]5CCC=C)[C@H][C@@H]7C=C)CC5

Functional groups:
C=C(C)C, CC(=O)O, CC(N)=O, CNC, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CC(=O)OC2C2C(=C)CCC12

Scaffold Graph/Node level:
CC1CCC2CC(O)OC2C2C(C)CCC12

Scaffold Graph level:
CC1CC2CCC(C)C3CCC(C)C3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 2.008

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Chemical structure download