Summary

IMPPAT Phytochemical identifier: IMPHY014135

Phytochemical name: Salannolactam 21

Synonymous chemical names:
salannolactam 21, salannolactam-(21)

External chemical identifiers:
CID:6442937

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Chemical structure information

SMILES:
COC(=O)CC1[C@@]2(C)[C@@H](OC(=O)/C(=C/C)/C)C[C@H]([C@@]3([C@@H]2[C@H]([C@@H]2[C@@]1(C)C1=C(C)[C@@H](C[C@H]1O2)C1=CCNC1=O)OC3)C)OC(=O)C

InChI:
InChI=1S/C34H45NO9/c1-9-16(2)31(39)44-24-14-23(42-18(4)36)32(5)15-41-27-28(32)33(24,6)22(13-25(37)40-8)34(7)26-17(3)20(12-21(26)43-29(27)34)19-10-11-35-30(19)38/h9-10,20-24,27-29H,11-15H2,1-8H3,(H,35,38)/b16-9+/t20-,21-,22?,23-,24+,27-,28+,29-,32-,33+,34-/m1/s1

InChIKey:
ARQFJAOVFLFHON-IDCZLCEFSA-N

DeepSMILES:
COC=O)CC[C@@]C)[C@@H]OC=O)/C=C/C))/C))))C[C@H][C@@][C@@H]6[C@H][C@@H][C@@]%10C)C=CC)[C@@H]C[C@H]5O8)))C=CCNC5=O)))))))))))OC5))))C))OC=O)C

Functional groups:
C/C=C(C)C(=O)OC, CC(=O)OC, CC(C)=C(C)C, CC1=CCNC1=O, COC, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1NCC=C1C1C=C2C(C1)OC1C2CC2CCCC3COC1C32

Scaffold Graph/Node level:
OC1NCCC1C1CC2OC3C(CC4CCCC5COC3C54)C2C1

Scaffold Graph level:
CC1CCCC1C1CC2CC3C(CC4CCCC5CCC3C54)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 3.216

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Chemical structure download