Molecule

Cyanopeptolin 960

AlkaPlorer ID: AK053270

Synonym: None

IUPAC Name: [(2R)-3-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate

Structure

SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2O)N=C(O)[C@H](CCC2=CC=C(O)C=C2)N=C(O)[C@@H](N=C(O)[C@@H](COS(=O)(=O)O)OC)[C@@H](C)OC1=O

InChI: InChI=1S/C45H64N6O15S/c1-8-25(3)36-45(60)66-27(5)37(49-41(56)34(64-7)24-65-67(61,62)63)42(57)46-31(20-17-28-15-18-30(52)19-16-28)39(54)47-32-21-22-35(53)51(43(32)58)38(26(4)9-2)44(59)50(6)33(40(55)48-36)23-29-13-11-10-12-14-29/h10-16,18-19,25-27,31-38,52-53H,8-9,17,20-24H2,1-7H3,(H,46,57)(H,47,54)(H,48,55)(H,49,56)(H,61,62,63)/t25-,26-,27+,31-,32-,33-,34+,35+,36-,37-,38-/m0/s1

InChIKey: UGFHKRCKPZSIIX-LUSPZTBSSA-N

Reference

Homotyrosine-Containing Cyanopeptolins 880 and 960 and Anabaenopeptins 908 and 915 from <i>Planktothrix agardhii</i> CYA 126/8

PubChem CID: 25210014

LOTUS: LTS0138297

SuperNatural Ⅲ: SN0369586-02

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NPAtlas: NPA003514

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Planktothrix agardhii	Planktothrix	Microcoleaceae	Oscillatoriales	Cyanophyceae	Cyanobacteriota	None	Bacteria

Properties Information

Molecule Weight: 961.1010000000002

TPSA？: 310.57

MolLogP？: 3.876200000000006

Number of H-Donors: 7

Number of H-Acceptors: 14

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi