Summary

IMPPAT Phytochemical identifier: IMPHY002700

Phytochemical name: Withaphysalin A

Synonymous chemical names:
withaphysalin a

External chemical identifiers:
CID:14216298

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Chemical structure information

SMILES:
CC1=C(C)C(=O)O[C@H](C1)[C@]1(C)OC(=O)[C@]23[C@@H]1CC[C@@]3(O)[C@H]1[C@H](CC2)[C@]2(C)C(=CC1)CC=CC2=O

InChI:
InChI=1S/C28H34O6/c1-15-14-22(33-23(30)16(15)2)26(4)20-11-13-28(32)19-9-8-17-6-5-7-21(29)25(17,3)18(19)10-12-27(20,28)24(31)34-26/h5,7-8,18-20,22,32H,6,9-14H2,1-4H3/t18-,19+,20+,22+,25-,26+,27+,28+/m0/s1

InChIKey:
XXDCTQHRVNTDTI-UENQGIQXSA-N

DeepSMILES:
CC=CC)C=O)O[C@H]C6)[C@]C)OC=O)[C@@][C@@H]5CC[C@@]5O)[C@H][C@H]CC9))[C@]C)C=CC6))CC=CC6=O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(C2OC(=O)C34CCC5C6C(=O)C=CCC6=CCC5C3CCC24)O1

Scaffold Graph/Node level:
OC1CCCC(C2OC(O)C34CCC5C(CCC6CCCC(O)C65)C3CCC24)O1

Scaffold Graph level:
CC1CCCC(C2CC(C)C34CCC5C(CCC6CCCC(C)C65)C3CCC24)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: 3.515

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Chemical structure download