Biscarpamontamine A
AlkaPlorer ID: AK013768
Synonym: None
IUPAC Name: methyl (1S,14R,15S,17S,18S)-17-ethyl-14-hydroxy-3-[[(1R,12S,19S)-12-(2-hydroxyethyl)-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-14-yl]methyl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
Structure
SMILES: CC[C@H]1C[C@H]2C[C@@]3(C(=O)OC)C4=C(CCN([C@@H]2O)[C@@H]13)C1=CC(OC)=CC=C1N4CC1=C[C@@]2(CCO)CC(C(=O)OC)=C3NC4=CC=CC=C4[C@@]34CCN(C1)[C@@H]24
InChI: InChI=1S/C44H52N4O7/c1-5-26-18-27-21-44(41(52)55-4)36(26)47(38(27)50)15-12-29-30-19-28(53-2)10-11-34(30)48(37(29)44)24-25-20-42(14-17-49)22-31(39(51)54-3)35-43(13-16-46(23-25)40(42)43)32-8-6-7-9-33(32)45-35/h6-11,19-20,26-27,36,38,40,45,49-50H,5,12-18,21-24H2,1-4H3/t26-,27-,36-,38+,40-,42-,43-,44-/m0/s1
InChIKey: PLQSKXBNHSCZCK-KLADJCPRSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Tabernaemontana sphaerocarpa | Tabernaemontana | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 748.9209999999999
TPSA？: 125.73
MolLogP？: 4.633000000000004
Number of H-Donors: 3
Number of H-Acceptors: 11
RingCount: 11
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HCT-116 | IC50 | 14000.0 | nM | 10.1021/np900365r |
| Homo sapiens | HL-60 | IC50 | 12200.0 | nM | 10.1021/np900365r |
| Homo sapiens | MCF7 | IC50 | 25300.0 | nM | 10.1021/np900365r |
| Homo sapiens | NCI-H226 | IC50 | 16900.0 | nM | 10.1021/np900365r |
| Homo sapiens | RPMI-8226 | IC50 | 27900.0 | nM | 10.1021/np900365r |