Summary

IMPPAT Phytochemical identifier: IMPHY011498

Phytochemical name: 3-Deacetylsalannin

Synonymous chemical names:
3-desacetyl-salanin, 3-desacetylsalannin, salannin, 3-deacetyl, salannin, deacetyl

External chemical identifiers:
CID:14458886, ChEMBL:CHEMBL2270444, ChEBI:67311, ZINC:ZINC000096085756, MolPort-039-141-923

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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)O

InChI:
InChI=1S/C32H42O8/c1-8-16(2)29(35)40-23-13-22(33)30(4)15-38-26-27(30)31(23,5)21(12-24(34)36-7)32(6)25-17(3)19(18-9-10-37-14-18)11-20(25)39-28(26)32/h8-10,14,19-23,26-28,33H,11-13,15H2,1-7H3/b16-8+/t19-,20-,21-,22-,23+,26-,27+,28-,30-,31+,32-/m1/s1

InChIKey:
MJNRBOGIPLCVIM-LJEOTECVSA-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))O

Functional groups:
C/C=C(C)C(=O)OC, CC(C)=C(C)C, CO, 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: 3.452

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Chemical structure download