Summary

IMPPAT Phytochemical identifier: IMPHY008367

Phytochemical name: Mitiphylline

Synonymous chemical names:
mitiphylline

External chemical identifiers:
CID:101289832, ZINC:ZINC000255256790

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Chemical structure information

SMILES:
CN[C@H]1[C@@H](OC)C[C@@H](O[C@@H]1C)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C

InChI:
InChI=1S/C31H49NO6/c1-18-28(32-4)25(35-5)16-27(37-18)38-21-8-11-29(2)20(15-21)6-7-24-23(29)9-12-30(3)22(10-13-31(24,30)34)19-14-26(33)36-17-19/h14,18,20-25,27-28,32,34H,6-13,15-17H2,1-5H3/t18-,20-,21+,22-,23+,24-,25+,27+,28-,29+,30-,31+/m1/s1

InChIKey:
OVMMEOOJBFLIFD-YMGWXTTKSA-N

DeepSMILES:
CN[C@H][C@@H]OC))C[C@@H]O[C@@H]6C)))O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C

Functional groups:
CC1=CC(=O)OC1, CNC, CO, COC, C[C@H](OC)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cardenolides

NP-Likeness score: 2.83

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Chemical structure download