Summary

IMPPAT Phytochemical identifier: IMPHY010436

Phytochemical name: [(1S,2R,3R,4S,5R,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docos-17-en-21-yl] acetate

Synonymous chemical names:
tatsiensine

External chemical identifiers:
CID:101647998, ZINC:ZINC000095918897

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Chemical structure information

SMILES:
CO[C@H]1C[C@@]23OCO[C@]43[C@@H](OC(=O)C)[C@H]3[C@@]5([C@@H]6C[C@H]1[C@@H]([C@H]26)OC)[C@@H]4N(CC)C[C@]3(C)C=C[C@@H]5OC

InChI:
InChI=1S/C27H39NO7/c1-7-28-12-24(3)9-8-18(31-5)26-16-10-15-17(30-4)11-25(19(16)20(15)32-6)27(23(26)28,34-13-33-25)22(21(24)26)35-14(2)29/h8-9,15-23H,7,10-13H2,1-6H3/t15-,16-,17+,18+,19-,20+,21-,22+,23+,24+,25-,26+,27-/m1/s1

InChIKey:
AARMMVPNMUKXKI-JJQLKCKLSA-N

DeepSMILES:
CO[C@H]C[C@]OCO[C@@]5[C@@H]OC=O)C)))[C@H][C@@][C@@H]C[C@H]%13[C@@H][C@H]%135)OC))))))[C@@H]5NCC))C[C@]6C)C=C[C@@H]8OC

Functional groups:
C1OCCO1, CC(=O)OC, CC=CC, CN(C)C, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1

Scaffold Graph/Node level:
C1CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1

Scaffold Graph level:
C1CC2CCC3C4(C1)C2CC31CCCC12CCC1CC4C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Terpenoid alkaloids

NP-Likeness score: 3.594

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Chemical structure download