Biscarpamontamine B
AlkaPlorer ID: AK013798
Synonym: None
IUPAC Name: methyl (1R,1'R,7'R,11'S,12R,13'S,16R,17S,18R,22R,24'R,25'S)-18,24'-dihydroxy-19'-methoxy-9'-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate
Structure
SMILES: COC(=O)C1=C2NC3=CC=CC=C3[C@@]23CCN2[C@H](O)[C@]4(C[C@@H]5C[C@]67CC(=O)C[C@H]6CCN6CC[C@@]8(C9=CC=CC(OC)=C9N(C4)[C@@]58O)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23
InChI: InChI=1S/C44H50N4O7/c1-53-31-9-5-7-29-32(31)48-23-41(20-25-19-40-21-26(49)18-24(40)10-14-46-15-12-43(29,36(40)46)44(25,48)52)37-39(13-17-55-37)22-27(34(50)54-2)33-42(11-16-47(35(39)42)38(41)51)28-6-3-4-8-30(28)45-33/h3-9,24-25,35-38,45,51-52H,10-23H2,1-2H3/t24-,25+,35+,36+,37-,38-,39+,40+,41+,42+,43-,44-/m1/s1
InChIKey: SCPIROZFVJWUFE-LLSOSBHTSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Tabernaemontana sphaerocarpa | Tabernaemontana | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 746.9050000000002
TPSA？: 124.04
MolLogP？: 3.671000000000002
Number of H-Donors: 3
Number of H-Acceptors: 11
RingCount: 13
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HCT-116 | IC50 | 800.0 | nM | 10.1021/np900365r |
| Homo sapiens | HL-60 | IC50 | 500.0 | nM | 10.1021/np900365r |
| Homo sapiens | MCF7 | IC50 | 1800.0 | nM | 10.1021/np900365r |
| Homo sapiens | NCI-H226 | IC50 | 2400.0 | nM | 10.1021/np900365r |
| Homo sapiens | RPMI-8226 | IC50 | 1900.0 | nM | 10.1021/np900365r |