Summary

IMPPAT Phytochemical identifier: IMPHY010646

Phytochemical name: Delvestidine

Synonymous chemical names:
delvestidine

Chemical structure information

SMILES:
CO[C@H]1[C@@H]2[C@]3(CC[C@@H]([C@@]42C([C@@]1(O)[C@@]1(OC)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2OC)OC)N(C3)CC)OC)COC(=O)c1ccccc1N

InChI:
InChI=1S/C33H48N2O8/c1-7-35-16-30(17-43-28(36)18-10-8-9-11-21(18)34)13-12-23(39-3)32-20-14-19-22(38-2)15-31(42-6,24(20)25(19)40-4)33(37,29(32)35)27(41-5)26(30)32/h8-11,19-20,22-27,29,37H,7,12-17,34H2,1-6H3/t19-,20-,22+,23+,24-,25+,26-,27+,29?,30+,31-,32+,33-/m1/s1

InChIKey:
HDJXFLKNRJXAPF-JFKXOJOBSA-N

DeepSMILES:
CO[C@H][C@@H][C@]CC[C@@H][C@]6C[C@@]9O)[C@@]OC))C[C@@H][C@H]C[C@@H]9[C@@H]7[C@H]5OC)))))))OC))))))NC8)CC)))))OC)))))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: 2.906

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Chemical structure download