Summary

IMPPAT Phytochemical identifier: IMPHY003407

Phytochemical name: Nuatigenin

Synonymous chemical names:
nuatigenin

External chemical identifiers:
CID:440453, ChEBI:15574, ZINC:ZINC000008219591, SureChEMBL:SCHEMBL1819467

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Chemical structure information

SMILES:
OC[C@]1(C)CC[C@@]2(O1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C

InChI:
InChI=1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1

InChIKey:
NELZMZLNTYWIPD-MLBSDYKWSA-N

DeepSMILES:
OC[C@]C)CC[C@@]O5)O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C

Functional groups:
CC=C(C)C, CO, C[C@](C)(OC)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3C4CC5(CCCO5)OC4CC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CC4(CCCO4)OC3CC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CC4(CCCC4)CC3CC21

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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: Furospirostanes and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Furostane steroids, Spirostane steroids

NP-Likeness score: 3.344

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Chemical structure download