Molecule

UNPD15607

AlkaPlorer ID: AK325404

Synonym: None

IUPAC Name: (2S)-4-[2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

Structure

SMILES: O=C([O-])C1=CC(=CC=[N+]2C3=CC(O)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3C[C@H]2C(=O)O)C[C@@H](C(=O)O)N1

InChI: InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14-,17+,18+,19-,20+,24+/m0/s1

InChIKey: DHHFDKNIEVKVKS-FMOSSLLZSA-N

Reference

Inhibition by Cytokinin of the Accumulation of Betacyanin in Suspension Cultures of Phytolacca americana

PubChem CID: 6324775

CAS: 7659-95-2

LOTUS: LTS0188491

SuperNatural Ⅲ: SN0065733-02

NPASS: NPC90672

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Stachys affinis	Stachys	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Acronychia pedunculata	Acronychia	Rutaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Allium nutans	Allium	Amaryllidaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Stylocheilus longicauda	Stylocheilus	Aplysiidae	Aplysiida	Gastropoda	Mollusca	Metazoa	Eukaryota
Streptomyces echinatus	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria
Phthorimaea operculella	Phthorimaea	Gelechiidae	Lepidoptera	Insecta	Arthropoda	Metazoa	Eukaryota
Stachys mucronata	Stachys	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Canis lupus	Canis	Canidae	Carnivora	Mammalia	Chordata	Metazoa	Eukaryota

Properties Information

Molecule Weight: 550.4730000000003

TPSA？: 249.38

MolLogP？: -3.6982999999999935

Number of H-Donors: 8

Number of H-Acceptors: 12

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
None	NON-PROTEIN TARGET	deltaA	0.6	None	10.1021/np1000945

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT011458	COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3cc4c(cc3O)/[N+](=C/C=C3/C=C(C(=O)O)N[C@H](C(=O)O)C3)[C@H](C(=O)O)C4)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O>>O=C(O)C1=C/C(=C/C=[N+]2/c3cc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)O)C[C@@H](C(=O)O)N1	MNXR173593
AKRT011463	COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O.O=C(O)C1=C/C(=C/C=[N+]2/c3cc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)O)C[C@@H](C(=O)O)N1>>COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3cc4c(cc3O)/[N+](=C/C=C3/C=C(C(=O)O)N[C@H](C(=O)O)C3)[C@@H](C(=O)O)C4)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	RXN-14449
AKRT011464	COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O.O=C(O)C1=C/C(=C/C=[N+]2/c3cc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)O)C[C@@H](C(=O)O)N1>>COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3cc4c(cc3O)/[N+](=C/C=C3/C=C(C(=O)O)N[C@H](C(=O)O)C3)[C@H](C(=O)O)C4)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	R08823
AKRT022316	O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.O=C(O)C1=C/C(=C/C=[N+]2/c3cc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)O)C[C@@H](C(=O)O)N1>>O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc3c(cc2O)/[N+](=C/C=C2/C=C(C(=O)O)N[C@H](C(=O)O)C2)[C@@H](C(=O)O)C3)[C@H](O)[C@@H](O)[C@@H]1O	RXN-14450
AKRT022636	O=C(O)C1=C/C(=C/C=[N+]2/c3cc(O)c(O)cc3C[C@H]2C(=O)O)C[C@@H](C(=O)O)N1.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1>>O=C(O)C1=C/C(=C/C=[N+]2/c3cc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)O)C[C@@H](C(=O)O)N1	RXN-8479
AKRT022639	O=C(O)C1=C/C(=C/C=[N+]2/c3cc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)O)C[C@@H](C(=O)O)N1.O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O>>O=C(O)C1=C/C(=C/C=[N+]2/c3cc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)O)C[C@@H](C(=O)O)N1	R08824
AKRT023066	O=C(O)[C@@H]1Cc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2N1.O=C/C=C1/C=C(C(=O)O)N[C@H](C(=O)O)C1>>O=C(O)C1=C/C(=C/C=[N+]2/c3cc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)O)C[C@@H](C(=O)O)N1	RXN-8482