Summary

IMPPAT Phytochemical identifier: IMPHY002897

Phytochemical name: Daturataturin A

Synonymous chemical names:
(22r)-7α,27-dihydroxy-1-oxo-with a-2,5,24-trienolide-27-o-β-d-glucopyranoside (daturataturin a), daturataturin a

External chemical identifiers:
CID:14825627, ZINC:ZINC000252585089, MolPort-035-706-544

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OCC2=C(C)C[C@@H](OC2=O)[C@H]([C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3[C@H](O)C=C3[C@]2(C)C(=O)C=CC3)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C34H48O10/c1-16-12-24(43-31(41)19(16)15-42-32-30(40)29(39)28(38)25(14-35)44-32)17(2)20-8-9-21-27-22(10-11-33(20,21)3)34(4)18(13-23(27)36)6-5-7-26(34)37/h5,7,13,17,20-25,27-30,32,35-36,38-40H,6,8-12,14-15H2,1-4H3/t17-,20+,21-,22-,23+,24+,25+,27-,28+,29-,30+,32+,33+,34-/m0/s1

InChIKey:
FYXDMSFPWCORTF-UWOSJZGMSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCC=CC)C[C@@H]OC6=O)))[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6[C@H]O)C=C[C@]6C)C=O)C=CC6)))))))))))))))))C))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(C)=CC, CC1=C(C)C(=O)OCC1, CC=CC(C)=O, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(CC2CCC3C2CCC2C4C(=O)C=CCC4=CCC23)CC=C1COC1CCCCO1

Scaffold Graph/Node level:
OC1CCCC2CCC3C4CCC(CC5CCC(COC6CCCCO6)C(O)O5)C4CCC3C12

Scaffold Graph level:
CC1CC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)CCC1CCC1CCCCC1

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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: Ergostane steroids

NP-Likeness score: 3.233

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Chemical structure download