Summary

IMPPAT Phytochemical identifier: IMPHY010931

Phytochemical name: (1R,2S,3S,7S,9R,14R,16R,17R)-3,16-dihydroxy-14-[(2S,3R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-5,12-diene-4,11-dione

Synonymous chemical names:
soulameolide

External chemical identifiers:
CID:101046542, ZINC:ZINC000238783182

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Chemical structure information

SMILES:
OC[C@H]1CC(=O)O[C@@H]1[C@]1(C)C[C@@H](O)[C@H]2[C@@]3(C1=CC(=O)O[C@@H]3C[C@@H]1[C@]2(C)[C@H](O)C(=O)C=C1C)C

InChI:
InChI=1S/C25H32O8/c1-11-5-14(27)21(31)24(3)13(11)7-17-25(4)16(8-19(30)32-17)23(2,9-15(28)20(24)25)22-12(10-26)6-18(29)33-22/h5,8,12-13,15,17,20-22,26,28,31H,6-7,9-10H2,1-4H3/t12-,13+,15-,17-,20-,21-,22+,23-,24+,25-/m1/s1

InChIKey:
YFMDXVXBTWWJRE-JZHNADFISA-N

DeepSMILES:
OC[C@H]CC=O)O[C@@H]5[C@]C)C[C@@H]O)[C@H][C@@]C6=CC=O)O[C@@H]6C[C@@H][C@]%10C)[C@H]O)C=O)C=C6C)))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2CC3OC(=O)C=C4C(C5CCC(=O)O5)CCC(C2C1)C43

Scaffold Graph/Node level:
OC1CCC2CC3OC(O)CC4C(C5CCC(O)O5)CCC(C2C1)C34

Scaffold Graph level:
CC1CCC(C2CCC3C4CC(C)CCC4CC4CC(C)CC2C43)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Quassinoids

NP-Likeness score: 3.553

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Chemical structure download