Summary

IMPPAT Phytochemical identifier: IMPHY002752

Phytochemical name: Neocrocin A

Synonymous chemical names:
neocrocin

External chemical identifiers:
CID:101439411

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@@H]([C@H]([C@@H]2O)O)OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C40H56O24/c41-15-19-25(45)29(49)33(53)38(60-19)57-17-21-28(48)32(52)36(37(56)59-21)63-23(43)13-11-9-7-5-3-1-2-4-6-8-10-12-14-24(44)64-40-35(55)31(51)27(47)22(62-40)18-58-39-34(54)30(50)26(46)20(16-42)61-39/h1-14,19-22,25-42,45-56H,15-18H2/b2-1+,5-3+,6-4+,9-7+,10-8+,13-11+,14-12+/t19-,20-,21-,22-,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37?,38-,39-,40+/m1/s1

InChIKey:
ZAYITCVWWYYROQ-RGISSLMQSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@H]OCO)[C@@H][C@H][C@@H]6O))O))OC=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O)O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=CC=CC=CC=CC=CC=CC=CC(=O)OC1CCCC(COC2CCCCO2)O1)OC1CCC(COC2CCCCO2)OC1

Scaffold Graph/Node level:
OC(CCCCCCCCCCCCCCC(O)OC1CCCC(COC2CCCCO2)O1)OC1CCC(COC2CCCCO2)OC1

Scaffold Graph level:
CC(CCCCCCCCCCCCCCC(C)CC1CCCC(CCC2CCCCC2)C1)CC1CCC(CCC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Saccharolipids

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Linear polyketides

NP Classifier Class: 3-oligoenoyltetramic acids

NP-Likeness score: 1.174

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Chemical structure download