Summary

IMPPAT Phytochemical identifier: IMPHY013621

Phytochemical name: Carboxyparquin

Synonymous chemical names:
carboxyparquin

External chemical identifiers:
CID:101619594

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2CC(C(=O)O)(C(=O)O)[C@@H]3[C@](C2)(C)[C@@H]2CC[C@@H]4C[C@@]2(CC3)[C@H](O)C4=C)[C@@H]([C@@]([C@@H]1O[C@H]1OC(=O)C(=O)[C@]1(O)CO)(O)C(=O)O)OC(=O)CC(C)C

InChI:
InChI=1S/C37H50O19/c1-15(2)9-22(40)54-26-28(53-19(13-38)25(37(26,51)31(48)49)55-32-36(50,14-39)24(42)27(43)56-32)52-18-11-33(4)20-6-5-17-10-34(20,23(41)16(17)3)8-7-21(33)35(12-18,29(44)45)30(46)47/h15,17-21,23,25-26,28,32,38-39,41,50-51H,3,5-14H2,1-2,4H3,(H,44,45)(H,46,47)(H,48,49)/t17-,18+,19-,20+,21+,23-,25-,26+,28-,32+,33+,34-,36-,37-/m1/s1

InChIKey:
UXVZRKZBLOAJFI-ORLDSBEOSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]CCC=O)O))C=O)O))[C@@H][C@]C6)C)[C@@H]CC[C@@H]C[C@@]6CC%10))[C@H]O)C5=C)))))))))))))))[C@@H][C@@][C@@H]6O[C@H]OC=O)C=O)[C@]5O)CO)))))))))O)C=O)O)))OC=O)CCC)C

Functional groups:
C=C(C)C, CC(=O)O, CC(=O)OC, CO, CO[C@@H](C)OC, CO[C@@H]1CC(=O)C(=O)O1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC23CCC4CCC(OC5CCC(OC6CC(=O)C(=O)O6)CO5)CC4C2CCC1C3

Scaffold Graph/Node level:
CC1CC23CCC4CCC(OC5CCC(OC6CC(O)C(O)O6)CO5)CC4C2CCC1C3

Scaffold Graph level:
CC1CC(CC2CCC(CC3CCC4CCC56CC(C)C(CCC5C4C3)C6)CC2)CC1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Norkaurane diterpenoids

NP-Likeness score: 2.25

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Chemical structure download