Deoxylycobetaine chloride
AlkaPlorer ID: AK002129
Synonym: None
IUPAC Name: 5,7-dioxa-12-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,15(19),16-heptaene;chloride
Structure
SMILES: C1C[N+]2=CC3=CC4=C(C=C3C5=CC=CC1=C52)OCO4.[Cl-]
InChI: InChI=1S/C16H12NO2.ClH/c1-2-10-4-5-17-8-11-6-14-15(19-9-18-14)7-13(11)12(3-1)16(10)17;/h1-3,6-8H,4-5,9H2;1H/q+1;/p-1
InChIKey: YUKCDVBATKXVAK-UHFFFAOYSA-M
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Amaryllis belladonna | Amaryllis | Amaryllidaceae | Asparagales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 285.72999999999996
TPSA？: 22.34
MolLogP？: -0.4307000000000003
Number of H-Donors: 0
Number of H-Acceptors: 2
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Agrobacterium tumefaciens | Agrobacterium tumefaciens | Activity | nan | None | 10.1021/np50040a008 |
| Curtobacterium flaccumfaciens | Curtobacterium flaccumfaciens | Activity | nan | None | 10.1021/np50040a008 |
| Homo sapiens | A498 | GI50 | 2365.92 | nM | None |
| Homo sapiens | A549 | GI50 | 1148.15 | nM | None |
| Homo sapiens | CAKI-1 | GI50 | 12473.84 | nM | None |
| Homo sapiens | CCRF-CEM | GI50 | 3349.65 | nM | None |
| Homo sapiens | COLO 205 | GI50 | 2741.57 | nM | None |
| Homo sapiens | DLD-1 | GI50 | 8830.8 | nM | None |
| Homo sapiens | DMS-114 | GI50 | 2449.06 | nM | None |
| Homo sapiens | DMS-273 | GI50 | 4415.7 | nM | None |
| Homo sapiens | EKVX | GI50 | 3404.08 | nM | None |
| Homo sapiens | HCC 2998 | GI50 | 2747.89 | nM | None |
| Homo sapiens | HCT-116 | GI50 | 2805.43 | nM | None |
| Homo sapiens | HCT-15 | GI50 | 163681.65 | nM | None |
| Homo sapiens | HL-60 | GI50 | 6295.06 | nM | None |
| Homo sapiens | HOP-18 | GI50 | 9794.9 | nM | None |
| Homo sapiens | HOP-62 | GI50 | 3828.25 | nM | None |
| Homo sapiens | HOP-92 | GI50 | 25292.98 | nM | None |
| Homo sapiens | HT-29 | GI50 | 7396.05 | nM | None |
| Homo sapiens | IGROV-1 | GI50 | 4017.91 | nM | None |
| Homo sapiens | K562 | GI50 | 4466.84 | nM | None |
| Homo sapiens | KM12 | GI50 | 582.1 | nM | None |
| Homo sapiens | KM-20L2 | GI50 | 3556.31 | nM | None |
| Homo sapiens | LOX IMVI | GI50 | 25527.01 | nM | None |
| Homo sapiens | M19-MEL | GI50 | 1330.45 | nM | None |
| Homo sapiens | Malme-3M | GI50 | 870.96 | nM | None |
| Homo sapiens | MCF7 | GI50 | 6251.73 | nM | None |
| Homo sapiens | MOLT-4 | GI50 | 1253.14 | nM | None |
| Homo sapiens | NCI/ADR-RES | GI50 | 224905.46 | nM | None |
| Homo sapiens | NCI-H226 | GI50 | 1250.26 | nM | None |
| Homo sapiens | NCI-H23 | GI50 | 3589.22 | nM | None |
| Homo sapiens | NCI-H322M | GI50 | 5610.48 | nM | None |
| Homo sapiens | NCI-H460 | GI50 | 3732.5 | nM | None |
| Homo sapiens | NCI-H522 | GI50 | 2296.15 | nM | None |
| Homo sapiens | OVCAR-3 | GI50 | 3396.25 | nM | None |
| Homo sapiens | OVCAR-4 | GI50 | 382.82 | nM | None |
| Homo sapiens | OVCAR-5 | GI50 | 2851.02 | nM | None |
| Homo sapiens | OVCAR-8 | GI50 | 1330.45 | nM | None |
| Homo sapiens | RPMI-8226 | GI50 | 2137.96 | nM | None |
| Homo sapiens | RXF 393 | GI50 | 6123.5 | nM | None |
| Homo sapiens | SF-268 | GI50 | 618.02 | nM | None |
| Homo sapiens | SF-295 | GI50 | 801.68 | nM | None |
| Homo sapiens | SF-539 | GI50 | 2483.13 | nM | None |
| Homo sapiens | SK-MEL-2 | GI50 | 4255.98 | nM | None |
| Homo sapiens | SK-MEL-28 | GI50 | 4819.48 | nM | None |
| Homo sapiens | SK-MEL-5 | GI50 | 3793.15 | nM | None |
| Homo sapiens | SK-OV-3 | GI50 | 10162.49 | nM | None |
| Homo sapiens | SN12C | GI50 | 1986.09 | nM | None |
| Homo sapiens | SN12K1 | GI50 | 1949.84 | nM | None |
| Homo sapiens | SNB-19 | GI50 | 1169.5 | nM | None |
| Homo sapiens | SNB-75 | GI50 | 2437.81 | nM | None |
| Homo sapiens | SNB-78 | GI50 | 4064.43 | nM | None |
| Homo sapiens | SW-620 | GI50 | 1901.08 | nM | None |
| Homo sapiens | U-251 | GI50 | 810.96 | nM | None |
| Homo sapiens | UACC-257 | GI50 | 5284.45 | nM | None |
| Homo sapiens | UACC-62 | GI50 | 5847.9 | nM | None |
| Homo sapiens | UO-31 | GI50 | 127057.41 | nM | None |
| Homo sapiens | XF498 | GI50 | 4140.0 | nM | None |
| Mus musculus | Mus musculus | Activity | -2.9 | g | 10.1021/jm00200a011 |
| Mus musculus | Mus musculus | Activity | -2.1 | g | 10.1021/jm00200a011 |
| Mus musculus | Mus musculus | Activity | -1.5 | g | 10.1021/jm00200a011 |
| Mus musculus | P388 | GI50 | 515.23 | nM | None |
| Mus musculus | P388 | Survival | nan | None | 10.1021/jm00200a011 |
| Mus musculus | P388 | T/C | 127.0 | % | 10.1021/jm00200a011 |
| Mus musculus | P388 | T/C | 142.0 | % | 10.1021/jm00200a011 |
| Mus musculus | P388 | T/C | 153.0 | % | 10.1021/jm00200a011 |
| Mus musculus | P388 | T/C | 164.0 | % | 10.1021/np50035a007 |
| Mus musculus | P388 | T/C | 169.0 | % | 10.1021/np50035a007 |
| Mus musculus | P388/ADR | GI50 | 22029.26 | nM | None |
| Pectobacterium carotovorum | Pectobacterium carotovorum | Activity | nan | None | 10.1021/np50040a008 |
| Priestia megaterium | Priestia megaterium | Activity | nan | None | 10.1021/np50040a008 |
| Pseudomonas | Pseudomonas | Activity | nan | None | 10.1021/np50040a008 |
| Pseudomonas cichorii | Pseudomonas cichorii | Activity | nan | None | 10.1021/np50040a008 |
| Pseudomonas coronafaciens | Pseudomonas coronafaciens | Activity | nan | None | 10.1021/np50040a008 |
| Pseudomonas savastanoi | Pseudomonas savastanoi | Activity | nan | None | 10.1021/np50040a008 |
| Pseudomonas syringae | Pseudomonas syringae | Activity | nan | None | 10.1021/np50040a008 |
| Rhodococcus fascians | Rhodococcus fascians | IZ | 10.0 | mm | 10.1021/np50040a008 |
| Rhodococcus fascians | Rhodococcus fascians | IZ | 16.0 | mm | 10.1021/np50040a008 |
| Rhodococcus fascians | Rhodococcus fascians | IZ | 24.0 | mm | 10.1021/np50040a008 |
| Rhodococcus fascians | Rhodococcus fascians | IZ | 30.0 | mm | 10.1016/j.bmcl.2017.09.052 |
| Rhodococcus fascians | Rhodococcus fascians | IZ | 30.0 | mm | 10.1021/np50040a008 |
| Xanthomonas euvesicatoria | Xanthomonas euvesicatoria | Activity | nan | None | 10.1021/np50040a008 |