Summary

IMPPAT Phytochemical identifier: IMPHY001123

Phytochemical name: 14-O-Benzoyl-8-ethoxybikhaconine

Synonymous chemical names:
4-o-benzoyl-8-ethoxy-bikhaconine

External chemical identifiers:
CID:102316290, ZINC:ZINC000255205448

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Chemical structure information

SMILES:
CCO[C@]12C[C@H](OC)[C@@]3([C@@H]([C@H]1[C@@H](C3)[C@@]13[C@H]4[C@@H]2[C@H](OC)[C@@H]1[C@@](CN4CC)(COC)CC[C@@H]3OC)OC(=O)c1ccccc1)O

InChI:
InChI=1S/C34H49NO8/c1-7-35-18-31(19-38-3)15-14-22(39-4)34-21-16-32(37)23(40-5)17-33(42-8-2,25(28(34)35)26(41-6)27(31)34)24(21)29(32)43-30(36)20-12-10-9-11-13-20/h9-13,21-29,37H,7-8,14-19H2,1-6H3/t21-,22+,23+,24-,25+,26+,27-,28-,29-,31+,32+,33-,34+/m1/s1

InChIKey:
DEHLDAIYGWHTOY-QXJVXYSCSA-N

DeepSMILES:
CCO[C@]C[C@H]OC))[C@@][C@@H][C@H]6[C@@H]C5)[C@@][C@H][C@@H]%10[C@H]OC))[C@@H]5[C@@]CN7CC))))COC)))CC[C@@H]9OC)))))))))))))OC=O)cccccc6)))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1

Scaffold Graph/Node level:
OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1

Scaffold Graph level:
CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1

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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: 2.845

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Chemical structure download