Molecule

Batrachotoxin

AlkaPlorer ID: AK034364

Synonym: '', 'Batrachotoxin'

IUPAC Name: [(1S)-1-[(1R,5R,6S,9R,11S,12R,14R)-9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]ethyl] 2,4-dimethyl-1H-pyrrole-3-carboxylate

Structure

SMILES: CC1=CNC(C)=C1C(=O)O[C@@H](C)C1=CC[C@@]23OCCN(C)C[C@@]12C[C@@H](O)[C@]12O[C@]4(O)CC[C@@]1(C)[C@H](CC=C32)C4

InChI: InChI=1S/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3/t20-,21+,24+,27-,28-,29+,30-,31-/m0/s1

InChIKey: ISNYUQWBWALXEY-OMIQOYQYSA-N

Reference

Structure of batrachotoxin, a steroidal alkaloid from the Colombian arrow poison frog, phyllobates aurotaenia, and partial synthesis of batrachotoxin and its analogs and homologs

PubChem CID: 6324647

LOTUS: LTS0093841

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Phyllobates aurotaenia	Phyllobates	Dendrobatidae	Anura	Amphibia	Chordata	Metazoa	Eukaryota

Properties Information

Molecule Weight: 538.6850000000003

TPSA？: 104.25

MolLogP？: 3.5528400000000024

Number of H-Donors: 3

Number of H-Acceptors: 7

RingCount: 8

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi