Summary

IMPPAT Phytochemical identifier: IMPHY001310

Phytochemical name: Picracin

Synonymous chemical names:
picracin

External chemical identifiers:
CID:44558935, ChEMBL:CHEMBL506658, ZINC:ZINC000042834151

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Chemical structure information

SMILES:
CC(=O)OC(/C=C/C(=O)[C@]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC=C2[C@H]1C[C@H](O)[C@@H](C2(C)C)O)C)C)(O)C)(C)C

InChI:
InChI=1S/C32H50O7/c1-18(33)39-27(2,3)13-12-24(36)32(9,38)25-22(35)17-31(8)23-11-10-19-20(16-21(34)26(37)28(19,4)5)29(23,6)14-15-30(25,31)7/h10,12-13,20-23,25-26,34-35,37-38H,11,14-17H2,1-9H3/b13-12+/t20-,21+,22-,23-,25+,26+,29+,30-,31+,32-/m1/s1

InChIKey:
IKSJKQPSKMJELE-AZNKJVNPSA-N

DeepSMILES:
CC=O)OC/C=C/C=O)[C@][C@H][C@H]O)C[C@@][C@]5C)CC[C@@][C@H]6CC=C[C@H]6C[C@H]O)[C@@H]C6C)C))O)))))))))C)))))C)))))O)C)))))C)C

Functional groups:
C/C=C/C(C)=O, CC=C(C)C, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Cucurbitacins

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cucurbitane triterpenoids

NP-Likeness score: 3.156

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Chemical structure download