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Simmondsin

AlkaPlorer ID: AK038644

Synonym: None

IUPAC Name: (2Z)-2-[(2S,3R,4S,6R)-2-hydroxy-3,4-dimethoxy-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile

Structure

SMILES: CO[C@H]1[C@@H](OC)C[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)/C(=C\C#N)[C@@H]1O

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InChI: InChI=1S/C16H25NO9/c1-23-9-5-8(7(3-4-17)11(19)15(9)24-2)25-16-14(22)13(21)12(20)10(6-18)26-16/h3,8-16,18-22H,5-6H2,1-2H3/b7-3+/t8-,9+,10+,11+,12+,13-,14+,15+,16+/m1/s1

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InChIKey: KURSRHBVYUACKS-JICLZLQHSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Kalanchoe pinnata Kalanchoe Crassulaceae Saxifragales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 375.3740000000001

TPSA？: 161.86

MolLogP？: -2.583919999999997

Number of H-Donors: 5

Number of H-Acceptors: 10

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Botrytis fabae Botrytis fabae EC50 116.5 ug.mL-1 10.1016/j.indcrop.2007.04.005
Fusarium oxysporum Fusarium oxysporum EC50 223.3 ug.mL-1 10.1016/j.indcrop.2007.04.005
Globisporangium debaryanum Globisporangium debaryanum EC50 146.8 ug.mL-1 10.1016/j.indcrop.2007.04.005
Rhizoctonia solani Rhizoctonia solani EC50 129.3 ug.mL-1 10.1016/j.indcrop.2007.04.005
Spodoptera littoralis Spodoptera littoralis Activity nan None 10.1016/j.indcrop.2007.04.005
Spodoptera littoralis Spodoptera littoralis AFI 38.1 % 10.1016/j.indcrop.2007.04.005
Spodoptera littoralis Spodoptera littoralis AFI 46.2 % 10.1016/j.indcrop.2007.04.005
Spodoptera littoralis Spodoptera littoralis AFI 63.4 % 10.1016/j.indcrop.2007.04.005
Spodoptera littoralis Spodoptera littoralis AFI 78.9 % 10.1016/j.indcrop.2007.04.005
Spodoptera littoralis Spodoptera littoralis AFI 92.1 % 10.1016/j.indcrop.2007.04.005
Spodoptera littoralis Spodoptera littoralis LD50 1.49 ug 10.1016/j.indcrop.2007.04.005

Metabolism Information