Summary

IMPPAT Phytochemical identifier: IMPHY002162

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

Synonymous chemical names:
elatine

External chemical identifiers:
CID:101662587

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Chemical structure information

SMILES:
CCN1C[C@@]2(CC[C@@H]([C@]34[C@H]1[C@]1(OCO[C@@]51[C@@H]1[C@H]4C[C@@H]([C@@H]1OC)[C@H](C5)OC)[C@H]([C@H]23)OC)OC)COC(=O)c1ccccc1N1C(=O)CC(C1=O)C

InChI:
InChI=1S/C38H50N2O10/c1-7-39-17-35(18-48-33(43)21-10-8-9-11-24(21)40-27(41)14-20(2)32(40)42)13-12-26(45-4)37-23-15-22-25(44-3)16-36(28(23)29(22)46-5)38(34(37)39,50-19-49-36)31(47-6)30(35)37/h8-11,20,22-23,25-26,28-31,34H,7,12-19H2,1-6H3/t20?,22-,23-,25+,26+,28-,29+,30-,31+,34+,35+,36-,37+,38-/m1/s1

InChIKey:
KOWWOODYPWDWOJ-VKEMCYROSA-N

DeepSMILES:
CCNC[C@@]CC[C@@H][C@@][C@H]8[C@]OCO[C@]5[C@@H][C@H]9C[C@@H][C@@H]5OC)))[C@H]C7)OC)))))))))))[C@H][C@H]95)OC))))))OC)))))COC=O)cccccc6NC=O)CCC5=O))C

Functional groups:
C1OCCO1, CN(C)C, COC, cC(=O)OC, cN1C(=O)CCC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC12CCCC34C5CC6CCC7(OCOC7(CC13)C4NC2)C5C6)c1ccccc1N1C(=O)CCC1=O

Scaffold Graph/Node level:
OC(OCC12CCCC34C5CC6CCC7(OCOC7(CC13)C4NC2)C5C6)C1CCCCC1N1C(O)CCC1O

Scaffold Graph level:
CC(CCC12CCCC34C5CC6CCC7(CCCC7(CC13)C4CC2)C5C6)C1CCCCC1C1C(C)CCC1C

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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: 2.593

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Chemical structure download