Summary

IMPPAT Phytochemical identifier: IMPHY011096

Phytochemical name: spicatolide A

Synonymous chemical names:
spicatolide a

External chemical identifiers:
CID:44445367, ChEMBL:CHEMBL253117, ZINC:ZINC000101129549

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Chemical structure information

SMILES:
CC(=O)O[C@H]1C[C@@]2(C)O[C@]3(C1=C(COC(=O)C)C(=O)O3)C[C@](CCC2=O)(C)O

InChI:
InChI=1S/C19H24O9/c1-10(20)25-8-12-15-13(26-11(2)21)7-18(4)14(22)5-6-17(3,24)9-19(15,28-18)27-16(12)23/h13,24H,5-9H2,1-4H3/t13-,17+,18+,19-/m0/s1

InChIKey:
CIQHYIPVUYZISN-CJODITQLSA-N

DeepSMILES:
CC=O)O[C@H]C[C@@]C)O[C@]C6=CCOC=O)C))))C=O)O5))))C[C@]CCC8=O))))C)O

Functional groups:
CC(=O)OC, CC(C)=O, CC1=C(C)[C@](C)(OC)OC1=O, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CCC3OC2(CCCCC3=O)O1

Scaffold Graph/Node level:
OC1CC2CCC3OC2(CCCCC3O)O1

Scaffold Graph level:
CC1CC2CCC3CC2(CCCCC3C)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: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 2.839

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Chemical structure download