Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007769

Phytochemical name: Cucurbitacin q1

Synonymous chemical names:
Cucurbitacin q1, cucurbitacin q1

External chemical identifiers:
CID:CID_14165733, ChEMBL:CHEMBL447610, ZINC:ZINC000044281648, Molport-047-409-105

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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(=O)[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/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25-26,34-35,38-39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1

InChIKey:
LMJMTWXDWFWZHV-OBTWUPKTSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCC2C2CC=C3CCCCC3C12

Scaffold Graph/Node level:
OC1CC2CCCC2C2CCC3CCCCC3C12

Scaffold Graph level:
CC1CC2CCCC2C2CCC3CCCCC3C12

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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: 3.128

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Chemical structure download