Summary

IMPPAT Phytochemical identifier: IMPHY010554

Phytochemical name: Salannin

Synonymous chemical names:
salanin, salannin

External chemical identifiers:
CID:6437066, ChEMBL:CHEMBL3823041, ChEBI:67309, SureChEMBL:SCHEMBL19588463

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Chemical structure information

SMILES:
COC(=O)C[C@@H]1[C@@]2(C)[C@@H](OC(=O)/C(=C/C)/C)C[C@H]([C@@]3([C@@H]2[C@H]([C@@H]2[C@@]1(C)C1=C(C)[C@@H](C[C@H]1O2)c1ccoc1)OC3)C)OC(=O)C

InChI:
InChI=1S/C34H44O9/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23(13-26(36)38-8)34(7)27-18(3)21(20-10-11-39-15-20)12-22(27)42-30(28)34/h9-11,15,21-25,28-30H,12-14,16H2,1-8H3/b17-9+/t21-,22-,23-,24-,25+,28-,29+,30-,32-,33+,34-/m1/s1

InChIKey:
CJHBVBNPNXOWBA-REXVOHEDSA-N

DeepSMILES:
COC=O)C[C@@H][C@@]C)[C@@H]OC=O)/C=C/C))/C))))C[C@H][C@@][C@@H]6[C@H][C@@H][C@@]%10C)C=CC)[C@@H]C[C@H]5O8)))cccoc5))))))))))OC5))))C))OC=O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C(CC1c1ccoc1)OC1C2CC2CCCC3COC1C32

Scaffold Graph/Node level:
C1CC2COC3C4OC5CC(C6CCOC6)CC5C4CC(C1)C23

Scaffold Graph level:
C1CCC(C2CC3CC4C(CC5CCCC6CCC4C65)C3C2)C1

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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: 3.278

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Chemical structure download