None
AlkaPlorer ID: AK323825
Synonym: None
IUPAC Name: None
Structure
SMILES: CC[C@@H](C)[C@@H]1N=C(O)[C@H](C)N=C(O)[C@H](CO)N=C(O)[C@H](CO)N=C(O)[C@H]([C@@H](C)CC)N=C(O)[C@@H]2CSSC[C@H]3N=C(O)[C@H](C(C)C)N=C(O)[C@H](CCCN)N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CCCN)N=C(O)[C@@H]4CSSC[C@H](N=C(O)[C@H](CO)N=C(O)[C@H](CCC(=O)O)N=C(O)CN=C(O)[C@H](CSSC[C@H](N=C(O)CN=C1O)C(O)=N[C@@H](CO)C(O)=N4)N=C(O)[C@@H]1CCCN1C(=O)[C@@H]([C@@H](C)CC)N=C(O)CNCC(C(=N)O)N=C(O)[C@H](CCCN)N=C(O)[C@H](CC1=CC=C(O)C=C1)N=C3O)C(O)=N[C@@H](C(C)C)C(O)=N[C@@H](CC1=CNC3=CC=CC=C13)C(O)=N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=N2
InChI: InChI=1S/C130H202N36O38S6/c1-14-63(9)100-125(199)139-50-96(175)142-86-56-206-205-55-85-106(180)138-49-95(174)141-76(36-37-97(176)177)109(183)150-82(52-168)116(190)155-89-59-209-207-57-87(154-117(191)83(53-169)152-118(86)192)119(193)145-73(27-20-38-131)107(181)147-79(45-93(134)172)112(186)144-75(29-22-40-133)110(184)160-99(62(7)8)127(201)158-88(120(194)146-77(43-68-32-34-70(171)35-33-68)111(185)143-74(28-21-39-132)108(182)149-80(104(135)178)47-136-48-94(173)159-102(65(11)16-3)129(203)165-41-23-30-91(165)123(197)156-85)58-208-210-60-90(122(196)163-101(64(10)15-2)128(202)153-84(54-170)115(189)151-81(51-167)114(188)140-67(13)105(179)162-100)157-124(198)92-31-24-42-166(92)130(204)103(66(12)17-4)164-113(187)78(148-126(200)98(61(5)6)161-121(89)195)44-69-46-137-72-26-19-18-25-71(69)72/h18-19,25-26,32-35,46,61-67,73-92,98-103,136-137,167-171H,14-17,20-24,27-31,36-45,47-60,131-133H2,1-13H3,(H2,134,172)(H2,135,178)(H,138,180)(H,139,199)(H,140,188)(H,141,174)(H,142,175)(H,143,185)(H,144,186)(H,145,193)(H,146,194)(H,147,181)(H,148,200)(H,149,182)(H,150,183)(H,151,189)(H,152,192)(H,153,202)(H,154,191)(H,155,190)(H,156,197)(H,157,198)(H,158,201)(H,159,173)(H,160,184)(H,161,195)(H,162,179)(H,163,196)(H,164,187)(H,176,177)/t63-,64+,65+,66+,67+,73+,74+,75+,76+,77+,78+,79+,80?,81+,82+,83+,84+,85+,86+,87+,88-,89+,90+,91+,92+,98+,99+,100+,101+,102-,103+/m1/s1
InChIKey: PYCKIAVUPHSXKL-MPJNYBLASA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Pombalia calceolaria | Pombalia | Violaceae | Malpighiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 3069.661999999993
TPSA?: 1253.04
MolLogP?: 11.497039999999975
Number of H-Donors: 42
Number of H-Acceptors: 47
RingCount: 10
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | MDA-MB-231 | Activity | 80.0 | % | 10.1021/acs.jnatprod.7b00969 |
| Homo sapiens | MDA-MB-231 | Activity | nan | None | 10.1021/acs.jnatprod.7b00969 |
| Homo sapiens | MDA-MB-231 | IC50 | 9800.0 | nM | 10.1021/acs.jnatprod.7b00969 |
| Homo sapiens | MDA-MB-231 | Inhibition | 15.0 | % | 10.1021/acs.jnatprod.7b00969 |
| Homo sapiens | MDA-MB-231 | Inhibition | 50.0 | % | 10.1021/acs.jnatprod.7b00969 |
| Homo sapiens | MDA-MB-231 | Inhibition | 60.0 | % | 10.1021/acs.jnatprod.7b00969 |
