Molecule

None

AlkaPlorer ID: AK324050

Synonym: None

IUPAC Name: methyl (15S,17S,18S)-17-ethyl-7-[(1S,12S,14S,15R)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

Structure

SMILES: CC[C@H]1CN(C)[C@H]2CC3=C(NC4=CC=CC=C34)[C@H](C3=C(OC)C=C4NC5=C(CCN6C[C@H]7C[C@H](CC)[C@H]6C5(C(=O)OC)C7)C4=C3)C[C@@H]1C2C(=O)OC

InChI: InChI=1S/C43H54N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-17-30(36(50-4)19-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h9-12,17,19,23-25,28,31,35,37,40,44-45H,7-8,13-16,18,20-22H2,1-6H3/t23-,24-,25-,28-,31-,35-,37?,40-,43?/m0/s1

InChIKey: LYTNVXYGPHGPKA-PPXNDQKFSA-N

Reference

PubChem CID: 137632200

NPASS: NPC485970

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Tabernaemontana elegans	Tabernaemontana	Apocynaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 706.9280000000002

TPSA？: 99.89

MolLogP？: 6.568800000000008

Number of H-Donors: 2

Number of H-Acceptors: 7

RingCount: 10

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	HCT-116	Activity	2.39	%	10.1021/acs.jnatprod.6b00552
Homo sapiens	HCT-116	Activity	21.9	%	10.1021/acs.jnatprod.6b00552
Homo sapiens	HCT-116	Activity	27.7	%	10.1021/acs.jnatprod.6b00552
Homo sapiens	HCT-116	Activity	28.5	%	10.1021/acs.jnatprod.6b00552
Homo sapiens	HCT-116	Activity	31.0	%	10.1021/acs.jnatprod.6b00552
Homo sapiens	HCT-116	Activity	40.0	%	10.1021/acs.jnatprod.6b00552
Homo sapiens	HCT-116	Activity	43.8	%	10.1021/acs.jnatprod.6b00552
Homo sapiens	HCT-116	Activity	75.7	%	10.1021/acs.jnatprod.6b00552
Homo sapiens	HCT-116	FC	1.5	None	10.1021/acs.jnatprod.6b00552
Homo sapiens	HCT-116	FC	1.6	None	10.1021/acs.jnatprod.6b00552
Homo sapiens	HCT-116	FC	2.5	None	10.1021/acs.jnatprod.6b00552
Homo sapiens	HCT-116	IC50	8500.0	nM	10.1021/acs.jnatprod.6b00552
Homo sapiens	HepG2	IC50	10000.0	nM	10.1021/acs.jnatprod.6b00552