Molecule

Monanchocidin B, rel-

AlkaPlorer ID: AK000305

Synonym: None

IUPAC Name: None

Structure

SMILES: CC[C@@H]1C=CCC[C@@]2(O1)C[C@H]3CC[C@@H]4[N+]3=C(N2)N[C@@]5([C@@H]4C(=O)OCCCCCCCCCCCCCC[C@H]6C(=O)N([C@H]([C@](O6)(CCN)O)O)CCCN)CCC[C@@H](O5)C.C(=O)(C(F)(F)F)[O-]

InChI: InChI=1S/C45H78N6O8.C2HF3O2/c1-3-35-21-15-16-25-43(58-35)32-34-23-24-36-38(44(26-18-20-33(2)57-44)49-42(48-43)51(34)36)40(53)56-31-17-13-11-9-7-5-4-6-8-10-12-14-22-37-39(52)50(30-19-28-46)41(54)45(55,59-37)27-29-47;3-2(4,5)1(6)7/h15,21,33-38,41,54-55H,3-14,16-20,22-32,46-47H2,1-2H3,(H,48,49);(H,6,7)/t33-,34+,35+,36-,37-,38-,41-,43+,44-,45+;/m0./s1

InChIKey: JUYJTWWVQUBXQS-MJWABNJBSA-N

Reference

Monanchocidins B–E: Polycyclic Guanidine Alkaloids with Potent Antileukemic Activities from the Sponge <i>Monanchora pulchra</i>

PubChem CID: 54672690

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain

Properties Information

Molecule Weight: 945.1750000000001

TPSA？: 233.99999999999997

MolLogP？: 4.07050000000001

Number of H-Donors: 6

Number of H-Acceptors: 14

RingCount: 6

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	HL-60	IC50	200.0	nM	10.1021/np200452m