Summary

IMPPAT Phytochemical identifier: IMPHY001243

Phytochemical name: Saussureamine B

Synonymous chemical names:
saussureamine b

External chemical identifiers:
CID:10360205, ChEMBL:CHEMBL3220829, ZINC:ZINC000013906700, SureChEMBL:SCHEMBL1230175

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Chemical structure information

SMILES:
OC(=O)[C@@H]1CCCN1C[C@@H]1C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1[C@@H]2C(=C)CC1

InChI:
InChI=1S/C20H27NO4/c1-11-5-8-14-15(10-21-9-3-4-16(21)19(22)23)20(24)25-18(14)17-12(2)6-7-13(11)17/h13-18H,1-10H2,(H,22,23)/t13-,14-,15-,16-,17-,18-/m0/s1

InChIKey:
XXYMNUOJMDOHBS-QQCJEOGWSA-N

DeepSMILES:
OC=O)[C@@H]CCCN5C[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, CN(C)C, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2C(CN3CCCC3)C(=O)OC2C2C(=C)CCC12

Scaffold Graph/Node level:
CC1CCC2C(CN3CCCC3)C(O)OC2C2C(C)CCC12

Scaffold Graph level:
CC1CC2C(CCC(C)C3CCC(C)C32)C1CC1CCCC1

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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: 1.761

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Chemical structure download