Summary

IMPPAT Phytochemical identifier: IMPHY003055

Phytochemical name: Gnidimacrin

Synonymous chemical names:
gnidimacrin

External chemical identifiers:
CID:3085204, ZINC:ZINC000255268142

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Chemical structure information

SMILES:
OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@@]45O[C@]1([C@H]1[C@@]([C@@H]2O)(O)[C@@H](OC(=O)c2ccccc2)[C@H]([C@@H]1[C@H](C)CCCCCC[C@H]5O)C)[C@@H](C[C@@]3(O4)C(=C)C)COC(=O)c1ccccc1

InChI:
InChI=1S/C44H54O12/c1-24(2)40-21-29(22-51-37(47)27-16-10-7-11-17-27)43-32-35(40)54-44(55-40,56-43)30(46)20-14-6-5-9-15-25(3)31-26(4)34(52-38(48)28-18-12-8-13-19-28)42(50,33(31)43)39(49)41(23-45)36(32)53-41/h7-8,10-13,16-19,25-26,29-36,39,45-46,49-50H,1,5-6,9,14-15,20-23H2,2-4H3/t25-,26+,29+,30-,31+,32-,33-,34+,35-,36+,39-,40-,41+,42-,43-,44-/m1/s1

InChIKey:
SSXCVTWCXHGTLK-VFZTWJSWSA-N

DeepSMILES:
OC[C@]O[C@H]3[C@H][C@H]O[C@]O[C@]6[C@H][C@@][C@@H]%12O))O)[C@@H]OC=O)cccccc6))))))))[C@H][C@@H]5[C@H]C)CCCCCC[C@H]%16O))))))))))C)))))[C@@H]C[C@@]8O7)C=C)C))))COC=O)cccccc6

Functional groups:
C=C(C)C, CO, CO[C@]1(C)OCCO1, C[C@]1(C)O[C@H]1C, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC1CC2OC34CCCCCCCCC5CC(OC(=O)c6ccccc6)C6CC7OC7C(C2O3)C1(O4)C56)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1CC2OC34CCCCCCCCC5CC(OC(O)C6CCCCC6)C6CC7OC7C(C2O3)C1(O4)C56)C1CCCCC1

Scaffold Graph level:
CC(CCC1CC2CC34CCCCCCCCC5CC(CC(C)C6CCCCC6)C6CC7CC7C(C2C3)C1(C4)C56)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Daphnane diterpenoids

NP-Likeness score: 2.163

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Chemical structure download