Summary

IMPPAT Phytochemical identifier: IMPHY008834

Phytochemical name: Withaphysalin C

Synonymous chemical names:
withaphysalin c

Chemical structure information

SMILES:
CC1=C(C)C(=O)OC(C1)C1(C)OC(C23C1CCC(O3)(O)C1C(CC2)C2(C)C(=O)CC=CC2=CC1)O

InChI:
InChI=1S/C28H36O7/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(20,35-28)24(31)34-26/h5-6,8,18-20,22,24,31-32H,7,9-14H2,1-4H3

InChIKey:
KCDDRMMSSUETPV-UHFFFAOYSA-N

DeepSMILES:
CC=CC)C=O)OCC6)CC)OCCC5CCCO6)O)CCCC9))CC)C=O)CC=CC6=CC%10)))))))))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(C2OCC34CCC5C6C(=O)CC=CC6=CCC5C(CCC23)O4)O1

Scaffold Graph/Node level:
OC1CCCC(C2OCC34CCC5C(CCC6CCCC(O)C65)C(CCC23)O4)O1

Scaffold Graph level:
CC1CCCC(C2CCC34CCC5C(CCC6CCCC(C)C65)C(CCC23)C4)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Furopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ergostane steroids

NP-Likeness score: 3.273

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Chemical structure download