Summary

IMPPAT Phytochemical identifier: IMPHY003791

Phytochemical name: epi-Tulipinolide

Synonymous chemical names:
epitulipinolide

External chemical identifiers:
CID:5281505, ChEBI:10552, ZINC:ZINC000030726924, SureChEMBL:SCHEMBL16318602, MolPort-035-706-238

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1C/C(=C/CC/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)/C

InChI:
InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,14-16H,3,5,7-8H2,1-2,4H3/b10-6+,11-9+/t14-,15-,16-/m1/s1

InChIKey:
UPNVKIZABMRHNR-PWCAFIOLSA-N

DeepSMILES:
CC=O)O[C@@H]C/C=C/CC/C=C/[C@@H][C@@H]%10C=C)C=O)O5))))))/C)))))/C

Functional groups:
C/C(C)=C/C, C/C=C(/C)C, C=C1CCOC1=O, CC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C=CCCC=CCCC12

Scaffold Graph/Node level:
CC1C(O)OC2CCCCCCCCC21

Scaffold Graph level:
CC1CC2CCCCCCCCC2C1C

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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: 3.305

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Chemical structure download