Summary

IMPPAT Phytochemical identifier: IMPHY000241

Phytochemical name: Sendanal

Synonymous chemical names:
sendenal

External chemical identifiers:
CID:101967116

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Chemical structure information

SMILES:
O=C[C@]1(C)[C@H](OC(=O)C)C[C@@H]([C@]2([C@H]1[C@@H](O)[C@@H](O)[C@@]1([C@@H]2C[C@@H]([C@@]2(C1=CC[C@H]2c1ccoc1)C)OC(=O)C)C)C)O

InChI:
InChI=1S/C30H40O9/c1-15(32)38-22-12-21(34)30(6)20-11-23(39-16(2)33)28(4)18(17-9-10-37-13-17)7-8-19(28)29(20,5)26(36)24(35)25(30)27(22,3)14-31/h8-10,13-14,18,20-26,34-36H,7,11-12H2,1-6H3/t18-,20-,21-,22+,23-,24+,25-,26+,27+,28-,29-,30-/m0/s1

InChIKey:
LVCRDBDRGJGTDB-RQZSYWDKSA-N

DeepSMILES:
O=C[C@]C)[C@H]OC=O)C)))C[C@@H][C@][C@H]6[C@@H]O)[C@@H]O)[C@@][C@@H]6C[C@@H][C@@]C6=CC[C@H]5cccoc5)))))))))C))OC=O)C))))))C)))))C))O

Functional groups:
CC(=O)OC, CC=C(C)C, CC=O, CO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C(CCC3C2CCC2CCCCC23)C(c2ccoc2)C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C(C3CCOC3)CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C(C3CCCC3)CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 3.017

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Chemical structure download