Summary

IMPPAT Phytochemical identifier: IMPHY004198

Phytochemical name: (1S,2R,4R,6S,11R,12S,15R,18S,19R,20R,21S,23R,26R)-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacont-8-ene-10,16,25,30-tetrone

Synonymous chemical names:
physalin f

External chemical identifiers:
CID:101528280

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Chemical structure information

SMILES:
O=C1O[C@@H]2C[C@@]3([C@@H]1CO[C@]14C(=O)[C@H]3[C@@]3([C@@]2(C)OC(=O)[C@@]3(O)CC[C@H]2[C@H]4C[C@H]3O[C@]43[C@]2(C)C(=O)C=CC4)O1)C

InChI:
InChI=1S/C28H30O10/c1-22-10-17-24(3)28-18(22)19(30)27(38-28,34-11-14(22)20(31)35-17)13-9-16-26(36-16)7-4-5-15(29)23(26,2)12(13)6-8-25(28,33)21(32)37-24/h4-5,12-14,16-18,33H,6-11H2,1-3H3/t12-,13+,14+,16+,17+,18+,22+,23-,24-,25-,26+,27-,28-/m0/s1

InChIKey:
VSLWNSSUMFSGFF-KPUAKRLCSA-N

DeepSMILES:
O=CO[C@@H]C[C@@][C@@H]6CO[C@@]C=O)[C@H]7[C@@][C@@]%11C)OC=O)[C@@]5O)CC[C@H][C@H]%12C[C@H]O[C@@]3[C@]7C)C=O)C=CC6)))))))))))))))))O5))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CC3C1COC14OC5(C(CCC6C1CC1OC17CC=CC(=O)C67)C(=O)OC25)C3C4=O

Scaffold Graph/Node level:
OC1CCCC23OC2CC2C(CCC4C(O)OC5C6CC7C(COC28OC45C7C8O)C(O)O6)C13

Scaffold Graph level:
CC1CC2CC3C1CCC14CC5(C(CCC6C1CC1CC17CCCC(C)C67)C(C)CC25)C3C4C

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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: 4.026

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Chemical structure download