Summary

IMPPAT Phytochemical identifier: IMPHY000281

Phytochemical name: 4-Deoxyphysaloactone

Synonymous chemical names:
4-deoxyphysalolactone

External chemical identifiers:
CID:102067212

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Chemical structure information

SMILES:
CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@@]1(O)CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2C[C@@H]([C@]2([C@]1(C)C(=O)C=CC2)O)Cl)O)(O)C

InChI:
InChI=1S/C28H39ClO7/c1-15-13-21(36-22(31)16(15)2)25(5,32)28(35)12-11-26(33)18-14-19(29)27(34)9-6-7-20(30)24(27,4)17(18)8-10-23(26,28)3/h6-7,17-19,21,32-35H,8-14H2,1-5H3/t17-,18+,19-,21+,23-,24-,25-,26+,27+,28+/m0/s1

InChIKey:
DSFWZSDSZFDOMA-OEKNZQMESA-N

DeepSMILES:
CC=CC)C=O)O[C@H]C6)[C@@][C@@]O)CC[C@@][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)C=CC6)))))O))Cl))))))))O)))))O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(CC2CCC3C2CCC2C3CCC3CC=CC(=O)C32)O1

Scaffold Graph/Node level:
OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1

Scaffold Graph level:
CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)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: Ergostane steroids

NP-Likeness score: 3.234

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Chemical structure download