Summary

IMPPAT Phytochemical identifier: IMPHY009124

Phytochemical name: Saussureamine D

Synonymous chemical names:
saussureamine d

External chemical identifiers:
CID:9975956, ZINC:ZINC000003811563, SureChEMBL:SCHEMBL1230234

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Chemical structure information

SMILES:
O=C1O[C@H]2[C@H]([C@@H]1CN1CCC[C@H]1C(=O)O)CC[C@@]1([C@@H]2C(=CC[C@H]1O)C)C

InChI:
InChI=1S/C20H29NO5/c1-11-5-6-15(22)20(2)8-7-12-13(19(25)26-17(12)16(11)20)10-21-9-3-4-14(21)18(23)24/h5,12-17,22H,3-4,6-10H2,1-2H3,(H,23,24)/t12-,13-,14-,15+,16+,17-,20-/m0/s1

InChIKey:
IOJCSUJBMIRADL-GZFXCQGHSA-N

DeepSMILES:
O=CO[C@H][C@H][C@@H]5CNCCC[C@H]5C=O)O)))))))))CC[C@@][C@@H]6C=CC[C@H]6O))))C)))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2C3C=CCCC3CCC2C1CN1CCCC1

Scaffold Graph/Node level:
OC1OC2C3CCCCC3CCC2C1CN1CCCC1

Scaffold Graph level:
CC1CC2C3CCCCC3CCC2C1CC1CCCC1

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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: Eudesmane sesquiterpenoids

NP-Likeness score: 2.171

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Chemical structure download