Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013879

Phytochemical name: Physalin m

Synonymous chemical names:
physalin m(7-deoxyphysalin l), physalin m

External chemical identifiers:
CID:CID_76900148

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Chemical structure information

SMILES:
O=C1O[C@@H]2C[C@@]([C@@H]1C)(C)[C@H]1[C@@]34[C@@]2(C)OC(=O)[C@@]4(O)CC[C@H]2[C@H]([C@](C1=O)(O3)O)CC=C1[C@]2(C)C(=O)CC=C1

InChI:
InChI=1S/C28H32O9/c1-13-21(31)35-18-12-23(13,2)19-20(30)27(34)16-9-8-14-6-5-7-17(29)24(14,3)15(16)10-11-26(33)22(32)36-25(18,4)28(19,26)37-27/h5-6,8,13,15-16,18-19,33-34H,7,9-12H2,1-4H3/t13-,15+,16-,18-,19+,23-,24+,25+,26+,27-,28+/m1/s1

InChIKey:
DRSSQOIGUIMEGX-ILWTWGIQSA-N

DeepSMILES:
O=CO[C@@H]C[C@@][C@@H]6C))C)[C@H][C@][C@@]6C)OC=O)[C@@]5O)CC[C@H][C@H][C@]C%12=O))O%11)O))CC=C[C@]6C)C=O)CC=C6

Functional groups:
COC(=O)C, CC(=O)C, CC=CC(=CC)C, CO, C[C@@]1(O)OCCC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CC(O1)C1OC(=O)C3CCC4C5C(=O)CC=CC5=CCC4C4OC31C2C4=O

Scaffold Graph/Node level:
OC1CC2CC(O1)C1OC(O)C3CCC4C(CCC5CCCC(O)C54)C4OC31C2C4O

Scaffold Graph level:
CC1CC2CC(C1)C1C(C)C3CC14C(CCC1C3CCC3CCCC(C)C31)C(C)CC24

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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: Physalins and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ergostane steroids

NP-Likeness score: 3.653

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Chemical structure download