Summary

IMPPAT Phytochemical identifier: IMPHY001106

Phytochemical name: Saussureamine A

Synonymous chemical names:
saussureamine a

External chemical identifiers:
CID:10427798, ChEMBL:CHEMBL3220828, ZINC:ZINC000100734922, SureChEMBL:SCHEMBL1231563

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Chemical structure information

SMILES:
C/C/1=CCC/C(=C/[C@@H]2[C@@H](CC1)[C@H](CN1CCC[C@H]1C(=O)O)C(=O)O2)/C

InChI:
InChI=1S/C20H29NO4/c1-13-5-3-6-14(2)11-18-15(9-8-13)16(20(24)25-18)12-21-10-4-7-17(21)19(22)23/h5,11,15-18H,3-4,6-10,12H2,1-2H3,(H,22,23)/b13-5+,14-11+/t15-,16-,17-,18+/m0/s1

InChIKey:
PTMPZOZMKYWVLH-VJLLHIAYSA-N

DeepSMILES:
C/C=CCC/C=C/[C@@H][C@@H]CC%10))[C@H]CNCCC[C@H]5C=O)O))))))))C=O)O5))))))/C

Functional groups:
C/C(C)=C/C, C/C=C(/C)C, CC(=O)O, CN(C)C, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2C=CCCC=CCCC2C1CN1CCCC1

Scaffold Graph/Node level:
OC1OC2CCCCCCCCC2C1CN1CCCC1

Scaffold Graph level:
CC1CC2CCCCCCCCC2C1CC1CCCC1

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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: Germacrane sesquiterpenoids

NP-Likeness score: 1.852

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Chemical structure download