Summary

IMPPAT Phytochemical identifier: IMPHY003063

Phytochemical name: Neogitostin

Synonymous chemical names:
neogitostin

External chemical identifiers:
CID:3086473, ZINC:ZINC000255199743

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Chemical structure information

SMILES:
CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C

InChI:
InChI=1S/C42H66O19/c1-17-35(61-38-33(51)31(49)29(47)25(60-38)16-56-37-32(50)30(48)28(46)24(14-43)59-37)36(54-4)34(52)39(57-17)58-20-7-9-40(2)19(12-20)5-6-22-21(40)8-10-41(3)27(18-11-26(45)55-15-18)23(44)13-42(22,41)53/h11,17,19-25,27-39,43-44,46-53H,5-10,12-16H2,1-4H3/t17-,19-,20+,21+,22-,23+,24-,25-,27+,28-,29-,30+,31+,32-,33-,34-,35+,36-,37-,38+,39+,40+,41-,42+/m1/s1

InChIKey:
BIIZUOKOXXHOLZ-ZKWAHBOSSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCC(CCC7CCCCC7)C6)CC5)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: 2.456

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Chemical structure download