Conophyllidine
AlkaPlorer ID: AK157823
Synonym: None
IUPAC Name: dimethyl (2S,6R,13S,22R,23R,24R,35R,38S,39R)-13,24-diethyl-23,32-dihydroxy-30,31-dimethoxy-21-oxa-1,9,17,28-tetrazaundecacyclo[22.13.1.16,9.02,22.03,20.05,18.06,16.027,35.029,34.035,38.013,39]nonatriaconta-3,5(18),11,15,19,26,29,31,33-nonaene-15,26-dicarboxylate
Structure
SMILES: CC[C@@]12C=CCN3CC[C@]4(C(=C(C(=O)OC)C1)NC1=CC5=C(C=C14)[C@H]1[C@@H](O5)[C@H](O)[C@]4(CC)CC(C(=O)OC)=C5NC6=C(OC)C(OC)=C(O)C=C6[C@@]56CCN1[C@H]46)[C@H]32
InChI: InChI=1S/C44H50N4O9/c1-7-41-10-9-13-47-14-11-43(39(41)47)24-16-21-28(18-26(24)45-34(43)22(19-41)37(51)55-5)57-33-30(21)48-15-12-44-25-17-27(49)31(53-3)32(54-4)29(25)46-35(44)23(38(52)56-6)20-42(8-2,36(33)50)40(44)48/h9-10,16-18,30,33,36,39-40,45-46,49-50H,7-8,11-15,19-20H2,1-6H3/t30-,33+,36-,39+,40+,41+,42-,43-,44-/m0/s1
InChIKey: XVLKCTCGGIJHCK-GXLFRJOSSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 778.903
TPSA？: 151.29000000000002
MolLogP？: 4.785600000000004
Number of H-Donors: 4
Number of H-Acceptors: 13
RingCount: 11
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 44.0 | nM | 10.1021/np060344o |
| Mus musculus | P388 | IC50 | 25.0 | nM | 10.1021/np060344o |
| Rattus norvegicus | NRK | Activity | nan | None | 10.1021/np960346g |