Summary

IMPPAT Phytochemical identifier: IMPHY010684

Phytochemical name: Isodelectine

Synonymous chemical names:
isodelectine

Chemical structure information

SMILES:
COC1C2[C@]3(CC[C@@H](C42C(C1(O)[C@@]1(O)C[C@@H](C2CC4C1C2OC)OC)N(C3)CC)O)COC(=O)c1ccccc1N

InChI:
InChI=1S/C31H44N2O8/c1-5-33-14-28(15-41-26(35)16-8-6-7-9-19(16)32)11-10-21(34)30-18-12-17-20(38-2)13-29(36,22(18)23(17)39-3)31(37,27(30)33)25(40-4)24(28)30/h6-9,17-18,20-25,27,34,36-37H,5,10-15,32H2,1-4H3/t17?,18?,20-,21-,22?,23?,24?,25?,27?,28-,29+,30?,31?/m0/s1

InChIKey:
FFDYDKWAVLMXDR-CXYJUHQHSA-N

DeepSMILES:
COCC[C@]CC[C@@H]C6CC9O)[C@@]O)C[C@@H]CCC9C7C5OC)))))))OC))))))NC8)CC)))))O))))COC=O)cccccc6N

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)c1ccccc1

Scaffold Graph/Node level:
OC(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1

Scaffold Graph level:
CC(CCC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)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: 2.934

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Chemical structure download