Summary

IMPPAT Phytochemical identifier: IMPHY002483

Phytochemical name: Daturametelin A

Synonymous chemical names:
daturametelin a

External chemical identifiers:
CID:101592187, ZINC:ZINC000255201038

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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]3CC=C3[C@]2(C)C(=O)C=CC3)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C34H48O9/c1-17-14-25(42-31(40)21(17)16-41-32-30(39)29(38)28(37)26(15-35)43-32)18(2)22-10-11-23-20-9-8-19-6-5-7-27(36)34(19,4)24(20)12-13-33(22,23)3/h5,7-8,18,20,22-26,28-30,32,35,37-39H,6,9-16H2,1-4H3/t18-,20-,22+,23-,24-,25+,26+,28+,29-,30+,32+,33+,34-/m0/s1

InChIKey:
BUUVUQOPURMCQD-CHTFRFAHSA-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]6CC=C[C@]6C)C=O)C=CC6)))))))))))))))))C))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC1=C(C)C(=O)OCC1, CC=C(C)C, 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: 3.209

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Chemical structure download