Summary

IMPPAT Phytochemical identifier: IMPHY008608

Phytochemical name: Nagilactone A

Synonymous chemical names:
nagilactone a

External chemical identifiers:
CID:3084328, ChEMBL:CHEMBL4213981

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Chemical structure information

SMILES:
O=c1oc(C(C)C)c2c(c1)[C@@]1(C)[C@H](O)CC[C@]3([C@@H]1[C@@H]([C@@H]2O)OC3=O)C

InChI:
InChI=1S/C19H24O6/c1-8(2)14-12-9(7-11(21)24-14)19(4)10(20)5-6-18(3)16(19)15(13(12)22)25-17(18)23/h7-8,10,13,15-16,20,22H,5-6H2,1-4H3/t10-,13-,15-,16+,18+,19+/m1/s1

InChIKey:
IPVNWFZBGGPURL-ZVXCOOMCSA-N

DeepSMILES:
O=cocCC)C))ccc6)[C@@]C)[C@H]O)CC[C@][C@@H]6[C@@H][C@@H]%10O))OC5=O)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2Cc3coc(=O)cc3C3CCCC1C23

Scaffold Graph/Node level:
OC1CC2C(CO1)CC1OC(O)C3CCCC2C13

Scaffold Graph level:
CC1CCC2CC3CC(C)C4CCCC(C2C1)C34

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Nagilactone diterpenoids

NP-Likeness score: 2.859

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Chemical structure download