Summary

IMPPAT Phytochemical identifier: IMPHY015945

Phytochemical name: secotanapartholide A

Synonymous chemical names:
tanapartholide a, seco

External chemical identifiers:
CID:10356188, ChEMBL:CHEMBL446076, ZINC:ZINC000003914357, SureChEMBL:SCHEMBL6365420

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Chemical structure information

SMILES:
CC(=O)CC[C@H]1C(=C)C(=O)O[C@@H]1[C@@H]1C(=O)C=C[C@@]1(C)O

InChI:
InChI=1S/C15H18O5/c1-8(16)4-5-10-9(2)14(18)20-13(10)12-11(17)6-7-15(12,3)19/h6-7,10,12-13,19H,2,4-5H2,1,3H3/t10-,12-,13-,15+/m0/s1

InChIKey:
RTOGTHJTQOMSQZ-GZCFXPHUSA-N

DeepSMILES:
CC=O)CC[C@H]C=C)C=O)O[C@@H]5[C@@H]C=O)C=C[C@@]5C)O

Functional groups:
C=C1CCOC1=O, CC(C)=O, CO, O=C1C=CCC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC(C2CC=CC2=O)OC1=O

Scaffold Graph/Node level:
CC1CC(C2CCCC2O)OC1O

Scaffold Graph level:
CC1CC(C2CCCC2C)CC1C

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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: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 3.047

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Chemical structure download