Summary

IMPPAT Phytochemical identifier: IMPHY010419

Phytochemical name: (1S,2S,4S,5R,10R,11S,13S,14R,15R,18S)-15-[(1S)-1-[(1S,4R,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-5,13-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-

Synonymous chemical names:
daturalactone

External chemical identifiers:
CID:21607604, ZINC:ZINC000073371237

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Chemical structure information

SMILES:
C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O)[C@@H]1OC(=O)[C@@]2([C@@](C1)(C)O2)C

InChI:
InChI=1S/C28H38O7/c1-13(17-12-24(2)27(5,35-24)23(31)33-17)14-8-9-15-20-16(11-19(30)25(14,15)3)26(4)18(29)7-6-10-28(26,32)22-21(20)34-22/h6-7,13-17,19-22,30,32H,8-12H2,1-5H3/t13-,14+,15-,16-,17+,19-,20-,21-,22-,24-,25+,26-,27+,28-/m0/s1

InChIKey:
UZLXIIADBIXQHY-JNUSPZCGSA-N

DeepSMILES:
C[C@@H][C@H]CC[C@@H][C@]5C)[C@@H]O)C[C@H][C@H]6[C@@H]O[C@@H]3[C@@][C@]7C)C=O)C=CC6)))))O))))))))))))))[C@@H]OC=O)[C@@][C@@]C6)C)O3))C

Functional groups:
CC=CC(C)=O, CO, C[C@@H]1O[C@@H]1C, C[C@]12CCOC(=O)[C@@]1(C)O2

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(CC2CCC3C2CCC2C4C(=O)C=CCC4C4OC4C32)CC2OC12

Scaffold Graph/Node level:
OC1CCCC2C3OC3C3C4CCC(CC5CC6OC6C(O)O5)C4CCC3C12

Scaffold Graph level:
CC1CC(CC2CCC3C2CCC2C4C(C)CCCC4C4CC4C32)CC2CC12

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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: 3.391

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Chemical structure download