Summary

IMPPAT Phytochemical identifier: IMPHY002475

Phytochemical name: Cordepressin

Synonymous chemical names:
cordepressin

External chemical identifiers:
CID:101607228

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC(=O)[C@@]2(C)[C@@H](O)[C@H](O)C[C@]3([C@H]2CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3[C@@H](C)[C@@](CC2)(C)O)C(=O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C36H56O12/c1-17-23-18-7-8-21-31(2)15-19(38)27(42)35(6,30(45)48-28-26(41)25(40)24(39)20(16-37)47-28)22(31)9-10-33(21,4)32(18,3)11-13-36(23,29(43)44)14-12-34(17,5)46/h7,17,19-28,37-42,46H,8-16H2,1-6H3,(H,43,44)/t17-,19-,20-,21-,22-,23+,24+,25+,26-,27+,28+,31-,32-,33-,34+,35-,36-/m1/s1

InChIKey:
WEEMIGUQEYIYAL-HJNNYXLASA-N

DeepSMILES:
OC[C@H]O[C@@H]OC=O)[C@@]C)[C@@H]O)[C@H]O)C[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@@]CC6))C)O))))C=O)O))))))))))C)))))C))))))))[C@@H][C@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCCCO1)C1CCCC2C1CCC1C3CCC4CCCCC4C3=CCC12

Scaffold Graph/Node level:
OC(OC1CCCCO1)C1CCCC2C1CCC1C3CCC4CCCCC4C3CCC21

Scaffold Graph level:
CC(CC1CCCCC1)C1CCCC2C1CCC1C3CCC4CCCCC4C3CCC21

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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: Triterpenoids

NP Classifier Class: Ursane and Taraxastane triterpenoids

NP-Likeness score: 2.935

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Chemical structure download