Summary

IMPPAT Phytochemical identifier: IMPHY011311

Phytochemical name: Isoteuflifin

Synonymous chemical names:
isoteuflidin

External chemical identifiers:
CID:14163586, ChEMBL:CHEMBL2269673, ZINC:ZINC000031156792

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Chemical structure information

SMILES:
O[C@H]1CC[C@H]2C3=C1C(=O)O[C@H]3C[C@H]([C@@]12C[C@H](OC1=O)c1cocc1)C

InChI:
InChI=1S/C19H20O6/c1-9-6-13-15-11(2-3-12(20)16(15)17(21)24-13)19(9)7-14(25-18(19)22)10-4-5-23-8-10/h4-5,8-9,11-14,20H,2-3,6-7H2,1H3/t9-,11+,12+,13+,14+,19-/m1/s1

InChIKey:
HUIHUOGNNSDDIV-NFNKRDQUSA-N

DeepSMILES:
O[C@H]CC[C@H]C=C6C=O)O[C@H]5C[C@H][C@]9C[C@H]OC5=O)))ccocc5))))))))C

Functional groups:
CC1=C(C)C(=O)OC1, CO, COC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CCC3(CC(c4ccoc4)OC3=O)C3CCCC1=C23

Scaffold Graph/Node level:
OC1OC2CCC3(CC(C4CCOC4)OC3O)C3CCCC1C23

Scaffold Graph level:
CC1CC2CCC3(CC(C4CCCC4)CC3C)C3CCCC1C23

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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 Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 2.979

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Chemical structure download