Summary

IMPPAT Phytochemical identifier: IMPHY000256

Phytochemical name: Salviandulin E

Synonymous chemical names:
salviandulin e

External chemical identifiers:
CID:102251629

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Chemical structure information

SMILES:
O[C@H]1CC2=C(C)C3=C(C=C[C@]42C(=C1)C(=O)OC4)C(=O)O[C@H]3c1cocc1

InChI:
InChI=1S/C20H16O6/c1-10-14-6-12(21)7-15-19(23)25-9-20(14,15)4-2-13-16(10)17(26-18(13)22)11-3-5-24-8-11/h2-5,7-8,12,17,21H,6,9H2,1H3/t12-,17-,20-/m0/s1

InChIKey:
OHRYPZSDRFBQMN-JTBRQZTESA-N

DeepSMILES:
O[C@H]CC=CC)C=CC=C[C@@]7C=C%11)C=O)OC5)))))))C=O)O[C@H]5ccocc5

Functional groups:
CC1=C(C)C2=C(C=CC1)C(=O)OC2, CC=C1CCOC1=O, CO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC23C=CC4=C(C=C2CCC=C13)C(c1ccoc1)OC4=O

Scaffold Graph/Node level:
OC1OC(C2CCOC2)C2CC3CCCC4C(O)OCC34CCC12

Scaffold Graph level:
CC1CC(C2CCCC2)C2CC3CCCC4C(C)CCC34CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Gamma butyrolactones

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 2.331

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Chemical structure download