Summary

IMPPAT Phytochemical identifier: IMPHY012528

Phytochemical name: Cucurbitacin J

Synonymous chemical names:
cucurbitacin j

External chemical identifiers:
CID:441819, SureChEMBL:SCHEMBL10307356

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Chemical structure information

SMILES:
OC1=C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)CC(C(O)(C)C)O)(O)C)O)C)C(C1=O)(C)C

InChI:
InChI=1S/C30H44O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,11,16,18-20,23,31-33,37-38H,10,12-14H2,1-8H3/t16-,18-,19+,20?,23+,27+,28-,29+,30+/m1/s1

InChIKey:
FBGLZDYMEULGSX-IDZQOQCMSA-N

DeepSMILES:
OC=C[C@@H]C=CC[C@@H][C@@]6C)C=O)C[C@][C@@]6C)C[C@H][C@@H]5[C@]C=O)CCCO)C)C))O))))O)C)))O))))C))))))))CC6=O))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(=CCC3C4CCCC4CC(=O)C23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCCC4CC(O)C23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCCC4CC(C)C23)C1

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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: 3.044

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Chemical structure download