Calamene
AlkaPlorer ID: AK056524
Synonym: None
IUPAC Name: 2-(6-amino-8-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Structure
SMILES: NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O)C1O
InChI: InChI=1S/C10H12ClN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)
InChIKey: MHDPPLULTMGBSI-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Salvia officinalis | Salvia | Lamiaceae | Lamiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Illicium verum | Illicium | Schisandraceae | Austrobaileyales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 301.69
TPSA？: 139.54000000000002
MolLogP？: -1.326600000000001
Number of H-Donors: 4
Number of H-Acceptors: 9
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | 786-0 | GI50 | 1794.73 | nM | None |
| Homo sapiens | A498 | GI50 | 4518.56 | nM | None |
| Homo sapiens | A549 | GI50 | 990.83 | nM | None |
| Homo sapiens | ACHN | GI50 | 488.65 | nM | None |
| Homo sapiens | BT-549 | GI50 | 3147.75 | nM | None |
| Homo sapiens | CAKI-1 | GI50 | 1207.81 | nM | None |
| Homo sapiens | CCRF-CEM | GI50 | 606.74 | nM | None |
| Homo sapiens | Cellular tumor antigen p53 | Potency | 7943.3 | nM | None |
| Homo sapiens | Cellular tumor antigen p53 | Potency | 10000.0 | nM | None |
| Homo sapiens | COLO 205 | GI50 | 1114.29 | nM | None |
| Homo sapiens | DNA-(apurinic or apyrimidinic site) lyase | Potency | 22387.2 | nM | None |
| Homo sapiens | DU-145 | GI50 | 714.5 | nM | None |
| Homo sapiens | EKVX | GI50 | 5701.64 | nM | None |
| Homo sapiens | HCC 2998 | GI50 | 555.9 | nM | None |
| Homo sapiens | HCT-116 | GI50 | 352.37 | nM | None |
| Homo sapiens | HCT-15 | GI50 | 283.14 | nM | None |
| Homo sapiens | HepG2 | Potency | 15848.9 | nM | None |
| Homo sapiens | HL-60 | GI50 | 181.13 | nM | None |
| Homo sapiens | HOP-62 | GI50 | 8279.42 | nM | None |
| Homo sapiens | HOP-92 | GI50 | 9078.21 | nM | None |
| Homo sapiens | Hs-578T | GI50 | 15275.66 | nM | None |
| Homo sapiens | HT-29 | GI50 | 648.63 | nM | None |
| Homo sapiens | IGROV-1 | GI50 | 653.13 | nM | None |
| Homo sapiens | K562 | GI50 | 346.74 | nM | None |
| Homo sapiens | KM12 | GI50 | 2037.04 | nM | None |
| Homo sapiens | LOX IMVI | GI50 | 423.64 | nM | None |
| Homo sapiens | M14 | GI50 | 899.5 | nM | None |
| Homo sapiens | Malme-3M | GI50 | 27227.01 | nM | None |
| Homo sapiens | MCF7 | GI50 | 562.34 | nM | None |
| Homo sapiens | MDA-MB-231 | GI50 | 6950.24 | nM | None |
| Homo sapiens | MDA-MB-435 | GI50 | 2213.09 | nM | None |
| Homo sapiens | MDA-N | GI50 | 2937.65 | nM | None |
| Homo sapiens | MOLT-4 | GI50 | 474.24 | nM | None |
| Homo sapiens | Mothers against decapentaplegic homolog 3 | Potency | 7943.3 | nM | None |
| Homo sapiens | NCI/ADR-RES | GI50 | 1412.54 | nM | None |
| Homo sapiens | NCI-H226 | GI50 | 1625.55 | nM | None |
| Homo sapiens | NCI-H23 | GI50 | 1949.84 | nM | None |
| Homo sapiens | NCI-H322M | GI50 | 8433.35 | nM | None |
| Homo sapiens | NCI-H460 | GI50 | 414.0 | nM | None |
| Homo sapiens | NCI-H522 | GI50 | 545.76 | nM | None |
| Homo sapiens | Nuclear factor erythroid 2-related factor 2 | Potency | 20596.2 | nM | None |
| Homo sapiens | OVCAR-3 | GI50 | 2754.23 | nM | None |
| Homo sapiens | OVCAR-4 | GI50 | 5069.91 | nM | None |
| Homo sapiens | OVCAR-5 | GI50 | 2280.34 | nM | None |
| Homo sapiens | OVCAR-8 | GI50 | 1114.29 | nM | None |
| Homo sapiens | PC-3 | GI50 | 1435.49 | nM | None |
| Homo sapiens | Prelamin-A/C | Potency | 891.3 | nM | None |
| Homo sapiens | RPMI-8226 | GI50 | 1438.8 | nM | None |
| Homo sapiens | RXF 393 | GI50 | 212.81 | nM | None |
| Homo sapiens | SF-268 | GI50 | 12161.86 | nM | None |
| Homo sapiens | SF-295 | GI50 | 5105.05 | nM | None |
| Homo sapiens | SF-539 | GI50 | 4688.13 | nM | None |
| Homo sapiens | SK-MEL-2 | GI50 | 2023.02 | nM | None |
| Homo sapiens | SK-MEL-28 | GI50 | 45498.81 | nM | None |
| Homo sapiens | SK-MEL-5 | GI50 | 3250.87 | nM | None |
| Homo sapiens | SK-OV-3 | GI50 | 2741.57 | nM | None |
| Homo sapiens | SN12C | GI50 | 1883.65 | nM | None |
| Homo sapiens | SNB-19 | GI50 | 22080.05 | nM | None |
| Homo sapiens | SNB-75 | GI50 | 1489.36 | nM | None |
| Homo sapiens | SR | GI50 | 1127.2 | nM | None |
| Homo sapiens | Survival motor neuron protein | Potency | 12589.3 | nM | None |
| Homo sapiens | SW-620 | GI50 | 1548.82 | nM | None |
| Homo sapiens | T47D | GI50 | 574.12 | nM | None |
| Homo sapiens | TK-10 | GI50 | 502.34 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 366.3 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 461.1 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 1000.0 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 5011.9 | nM | None |
| Homo sapiens | U-251 | GI50 | 7585.78 | nM | None |
| Homo sapiens | UACC-257 | GI50 | 4477.13 | nM | None |
| Homo sapiens | UACC-62 | GI50 | 966.05 | nM | None |
| Homo sapiens | UO-31 | GI50 | 905.73 | nM | None |
| Homo sapiens | Vitamin D receptor | Potency | 25118.9 | nM | None |
| None | NON-PROTEIN TARGET | Potency | 42.1 | nM | None |
| None | NON-PROTEIN TARGET | Potency | 9432.9 | nM | None |
| None | NON-PROTEIN TARGET | Potency | 10583.9 | nM | None |
| None | NON-PROTEIN TARGET | Potency | 16774.4 | nM | None |
| None | Unchecked | Potency | 354.8 | nM | None |
| None | Unchecked | Potency | 562.3 | nM | None |
| None | Unchecked | Potency | 3162.3 | nM | None |
| None | Unchecked | Potency | 5011.9 | nM | None |
| None | Unchecked | Potency | 12589.3 | nM | None |
| None | Unchecked | Potency | 22387.2 | nM | None |