Summary

IMPPAT Phytochemical identifier: IMPHY006208

Phytochemical name: Arvenin I

Synonymous chemical names:
2-o-glucoside of cucurbitacin b, arvenin i

External chemical identifiers:
CID:6441104, ChEMBL:CHEMBL540114, ZINC:ZINC000067910874, MolPort-039-338-910

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2C[C@H]3[C@]4(C)C(=O)C[C@]5([C@@]([C@@H]4CC=C3C(C2=O)(C)C)(C)C[C@H]([C@@H]5[C@](C(=O)/C=C/C(OC(=O)C)(C)C)(O)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C38H56O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,12-13,20-24,27-30,32,39,41,44-46,48H,11,14-17H2,1-9H3/b13-12+/t20-,21-,22+,23-,24+,27-,28+,29-,30+,32-,35+,36-,37+,38+/m1/s1

InChIKey:
PQOVWWZVVIGRPP-BBANTJNRSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]C[C@H][C@]C)C=O)C[C@][C@@][C@@H]6CC=C%10CC%14=O))C)C))))))C)C[C@H][C@@H]5[C@]C=O)/C=C/COC=O)C)))C)C)))))O)C)))O))))C)))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
C/C=C/C(C)=O, CC(C)=O, CC=C(C)C, CO, COC(C)=O, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2=CCC3C4CCCC4CC(=O)C3C2CC1OC1CCCCO1

Scaffold Graph/Node level:
OC1CC2CCC3C4CCCC4CC(O)C3C2CC1OC1CCCCO1

Scaffold Graph level:
CC1CC2CCC3C4CCCC4CC(C)C3C2CC1CC1CCCCC1

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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: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cucurbitane triterpenoids

NP-Likeness score: 2.87

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Chemical structure download