Summary

IMPPAT Phytochemical identifier: IMPHY001857

Phytochemical name: Chaetoglobosin U

Synonymous chemical names:
chaetoglobosin

External chemical identifiers:
CID:11570022, ChEMBL:CHEMBL448756, ChEBI:68733, ZINC:ZINC000100091823

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Chemical structure information

SMILES:
C[C@H]1C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@H]([C@@H]3[C@@]2(C(=O)C[C@@H]2[C@@H]1C(=C(C2=O)O)C)C(=O)N[C@H]3Cc1c[nH]c2c1cccc2)C

InChI:
InChI=1S/C32H36N2O5/c1-15-8-7-10-21-29-31(4,39-29)17(3)26-23(12-18-14-33-22-11-6-5-9-19(18)22)34-30(38)32(21,26)24(35)13-20-25(15)16(2)27(36)28(20)37/h5-7,9-11,14-15,17,20-21,23,25-26,29,33,36H,8,12-13H2,1-4H3,(H,34,38)/b10-7+/t15-,17-,20+,21-,23-,25-,26-,29-,31+,32+/m0/s1

InChIKey:
MRENMDHAGXAXRK-QFHPAQOTSA-N

DeepSMILES:
C[C@H]C/C=C/[C@H][C@@H]O[C@]3C)[C@H][C@@H][C@@]7C=O)C[C@@H][C@@H]%15C=CC5=O))O))C))))))C=O)N[C@H]5Ccc[nH]cc5cccc6)))))))))))))))C

Functional groups:
C/C=C/C, CC(C)=O, CC1=C(O)C(=O)CC1, CNC(C)=O, C[C@]1(C)O[C@H]1C, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2CCC=CC3C4OC4CC4C(Cc5c[nH]c6ccccc56)NC(=O)C34C(=O)CC12

Scaffold Graph/Node level:
OC1CCC2CCCCC3C4OC4CC4C(CC5CNC6CCCCC56)NC(O)C43C(O)CC12

Scaffold Graph level:
CC1CCC2CCCCC3C4CC4CC4C(CC5CCC6CCCCC65)CC(C)C43C(C)CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Cytochalasans

ClassyFire Subclass: Chaetoglobosins

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Cytochalasan alkaloids

NP-Likeness score: 2.381

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Chemical structure download