Summary

IMPPAT Phytochemical identifier: IMPHY006956

Phytochemical name: Plaunol E

Synonymous chemical names:
plaunol e

External chemical identifiers:
CID:78385416

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Chemical structure information

SMILES:
CC(=O)OC(c1cocc1)CC12C(O)OCC34C2CC(O)C=C4C(=O)OC3CC1=C

InChI:
InChI=1S/C22H24O8/c1-11-5-18-22-10-28-20(26)21(11,8-16(29-12(2)23)13-3-4-27-9-13)17(22)7-14(24)6-15(22)19(25)30-18/h3-4,6,9,14,16-18,20,24,26H,1,5,7-8,10H2,2H3

InChIKey:
CRUGKFQBOCUEHC-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCccocc5)))))CCCO)OCCC6CCO)C=C6C=O)OC9CC%15=C

Functional groups:
C=C(C)C, CC=C1CCOC1=O, CO, COC(C)=O, COC(C)O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC2OC(=O)C3=CCCC4C1(CCc1ccoc1)COCC324

Scaffold Graph/Node level:
CC1CC2OC(O)C3CCCC4C1(CCC1CCOC1)COCC234

Scaffold Graph level:
CC1CC2CC(C)C3(CCC4CCCC4)CCCC24C1CCCC34

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 3.153

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Chemical structure download