Molecule

BMY-41219

AlkaPlorer ID: AK019518

Synonym: None

IUPAC Name: 3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

Structure

SMILES: O=C1N=C(O)C2=C1C1=C(C3=C2C2=CC=CC=C2N3)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=CC=CC=C12

InChI: InChI=1S/C26H21N3O7/c30-9-14-21(31)22(32)23(33)26(36-14)29-13-8-4-2-6-11(13)16-18-17(24(34)28-25(18)35)15-10-5-1-3-7-12(10)27-19(15)20(16)29/h1-8,14,21-23,26-27,30-33H,9H2,(H,28,34,35)/t14-,21-,22+,23-,26-/m1/s1

InChIKey: FAKJOUAYZNXZGV-QCUUGYDUSA-N

Reference

Cytotoxic Indolocarbazoles from<i>Actinomadura melliaura</i>ATCC 39691

PubChem CID: 465911

NPASS: NPC107836

{

NPAtlas: NPA005941

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Actinomadura	Thermomonosporaceae	Streptosporangiales	Actinomycetes	Actinomycetota	None	Bacteria
Actinomadura melliaura	Actinomadura	Thermomonosporaceae	Streptosporangiales	Actinomycetes	Actinomycetota	None	Bacteria

Properties Information

Molecule Weight: 487.4680000000002

TPSA？: 160.53

MolLogP？: 1.8597999999999992

Number of H-Donors: 6

Number of H-Acceptors: 7

RingCount: 7

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Escherichia coli	Escherichia coli	GI	nan	None	10.1021/acs.jnatprod.5b00429
Homo sapiens	A549	Activity	32.6	%	10.1021/acs.jnatprod.5b00429
Homo sapiens	PC-3	Activity	47.7	%	10.1021/acs.jnatprod.5b00429
Micrococcus luteus	Micrococcus luteus	GI	nan	None	10.1021/acs.jnatprod.5b00429
Mycolicibacterium smegmatis	Mycolicibacterium smegmatis	GI	nan	None	10.1021/acs.jnatprod.5b00429
Saccharomyces cerevisiae	Saccharomyces cerevisiae	GI	nan	None	10.1021/acs.jnatprod.5b00429
Salmonella enterica	Salmonella enterica	GI	nan	None	10.1021/acs.jnatprod.5b00429
Staphylococcus aureus	Staphylococcus aureus	GI	nan	None	10.1021/acs.jnatprod.5b00429
None	NON-PROTEIN TARGET	Activity	53.6	%	10.1021/acs.jnatprod.5b00429

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT012662	C[33S].O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2ccccc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O>>CO[C@H]1[C@H](O)[C@@H](O)[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)O[C@@H]1CO	None
AKRT014732	C[SAH].O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2ccccc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O>>CO[C@@H]1[C@@H](CO)O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)[C@H](O)[C@H]1O	enzymemap_26070