Summary

IMPPAT Phytochemical identifier: IMPHY008353

Phytochemical name: Jodrellin T

Synonymous chemical names:
jodrellin t

External chemical identifiers:
CID:102056204, ZINC:ZINC000255261548

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Chemical structure information

SMILES:
C/C=C(/C(=O)O[C@@H]1[C@H]2O[C@@H]([C@@]3([C@H]1[C@@](C)([C@@H]1C[C@@H]4[C@H](O1)OC=C4)[C@H](C)C[C@@H]3OC(=O)C)[C@@]1(C2)OC1)OC(=O)C)C

InChI:
InChI=1S/C29H38O10/c1-7-14(2)24(32)39-22-19-12-28(13-34-28)29(26(37-19)36-17(5)31)21(35-16(4)30)10-15(3)27(6,23(22)29)20-11-18-8-9-33-25(18)38-20/h7-9,15,18-23,25-26H,10-13H2,1-6H3/b14-7+/t15-,18-,19+,20+,21+,22-,23-,25+,26+,27-,28+,29-/m1/s1

InChIKey:
QSTDMNRGSLDDJV-ZWDVYROGSA-N

DeepSMILES:
C/C=C/C=O)O[C@@H][C@H]O[C@@H][C@@][C@H]6[C@@]C)[C@@H]C[C@@H][C@H]O5)OC=C5)))))))[C@H]C)C[C@@H]6OC=O)C))))))))[C@@]C6)OC3))))OC=O)C)))))))))C

Functional groups:
C/C=C(C)C(=O)OC, CC(=O)OC, CC(=O)O[C@H](C)OC, CO[C@H]1CC=CO1, C[C@@]1(C)CO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC(C3CCCC45COC(CC34)CC53CO3)OC2O1

Scaffold Graph/Node level:
C1CC(C2CC3CCOC3O2)C2CC3CC4(CO4)C2(C1)CO3

Scaffold Graph level:
C1CC2CC(C3CCCC45CCC(CC34)CC53CC3)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tricarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 3.124

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Chemical structure download