Summary

IMPPAT Phytochemical identifier: IMPHY003794

Phytochemical name: Neopulchellin

Synonymous chemical names:
neopulchellin

External chemical identifiers:
CID:12309649, ChEMBL:CHEMBL519381, ZINC:ZINC000042887586

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Chemical structure information

SMILES:
C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@]2([C@H]1[C@@H](O)C[C@H]2O)C

InChI:
InChI=1S/C15H22O4/c1-7-4-11-9(8(2)14(18)19-11)6-15(3)12(17)5-10(16)13(7)15/h7,9-13,16-17H,2,4-6H2,1,3H3/t7-,9-,10+,11-,12-,13-,15-/m1/s1

InChIKey:
BPUNWVGCTMEMKQ-XNPDFKGTSA-N

DeepSMILES:
C[C@@H]C[C@H]OC=O)C=C)[C@H]5C[C@][C@H]%10[C@@H]O)C[C@H]5O)))))C

Functional groups:
C=C1CCOC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CCC3CCCC3CC12

Scaffold Graph/Node level:
CC1C(O)OC2CCC3CCCC3CC21

Scaffold Graph level:
CC1CC2CCC3CCCC3CC2C1C

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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: Pseudoguaiane sesquiterpenoids

NP-Likeness score: 3.645

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Chemical structure download