Summary

IMPPAT Phytochemical identifier: IMPHY007613

Phytochemical name: (1R,2S,7R,10R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-6,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docos-3-ene-5,12,17-trione

Synonymous chemical names:
jangomolide

External chemical identifiers:
CID:91895448, ZINC:ZINC000095619883, MolPort-035-706-424

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Chemical structure information

SMILES:
O=C1C=C[C@@]23[C@@H](O1)OC([C@@H]2CC(=O)[C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)(C)C

InChI:
InChI=1S/C26H28O8/c1-22(2)15-11-16(27)24(4)14(25(15)9-6-17(28)31-21(25)34-22)5-8-23(3)18(13-7-10-30-12-13)32-20(29)19-26(23,24)33-19/h6-7,9-10,12,14-15,18-19,21H,5,8,11H2,1-4H3/t14-,15-,18-,19+,21-,23-,24-,25-,26+/m0/s1

InChIKey:
ZYPFSBYGJYBBBK-CUDNKCDQSA-N

DeepSMILES:
O=CC=C[C@@][C@@H]O6)OC[C@@H]5CC=O)[C@@][C@@H]9CC[C@@][C@@]6O[C@@H]3C=O)O[C@H]7ccocc5)))))))))))C)))))C)))))C)C

Functional groups:
CC(C)=O, CO[C@H]1CC=CC(=O)O1, C[C@]12CCOC(=O)[C@H]1O2, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC23C(COC2O1)CC(=O)C1C3CCC2C(c3ccoc3)OC(=O)C3OC321

Scaffold Graph/Node level:
OC1CCC23C(COC2O1)CC(O)C1C3CCC2C(C3CCOC3)OC(O)C3OC231

Scaffold Graph level:
CC1CCC23C(CCC2CC(C)C2C3CCC3C(C4CCCC4)CC(C)C4CC432)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: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 3.177

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Chemical structure download