CID 54692192
| Internal ID | a5501ede-0e70-434c-927c-a31a8c2f6d7d |
| Taxonomy | Phenylpropanoids and polyketides > Tetracyclines |
| IUPAC Name | (4aR,12aR)-1,4a,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H17NO9/c1-30-9-3-7-2-8-5-19(28)6-11(23)14(18(21)27)17(26)20(19,29)16(25)13(8)15(24)12(7)10(22)4-9/h2-4,22,24,26,28-29H,5-6H2,1H3,(H2,21,27)/t19-,20+/m1/s1 |
| InChI Key | HWLAJZAXDIBLQS-UXHICEINSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H17NO9 |
| Molecular Weight | 415.30 g/mol |
| Exact Mass | 415.09033112 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | -0.27 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 2 |
| 148084-40-6 |
| 2-Naphthacenecarboxamide, 3,4,4a,5,12,12a-hexahydro-1,4a,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-, (cis)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9702 | 97.02% |
| Caco-2 | - | 0.8035 | 80.35% |
| Blood Brain Barrier | - | 0.7379 | 73.79% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4409 | 44.09% |
| OATP2B1 inhibitior | - | 0.5601 | 56.01% |
| OATP1B1 inhibitior | + | 0.8916 | 89.16% |
| OATP1B3 inhibitior | + | 0.9591 | 95.91% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9588 | 95.88% |
| BSEP inhibitior | - | 0.5721 | 57.21% |
| P-glycoprotein inhibitior | - | 0.7555 | 75.55% |
| P-glycoprotein substrate | - | 0.5926 | 59.26% |
| CYP3A4 substrate | + | 0.5993 | 59.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8473 | 84.73% |
| CYP3A4 inhibition | - | 0.9175 | 91.75% |
| CYP2C9 inhibition | - | 0.7853 | 78.53% |
| CYP2C19 inhibition | - | 0.7917 | 79.17% |
| CYP2D6 inhibition | - | 0.9052 | 90.52% |
| CYP1A2 inhibition | - | 0.5625 | 56.25% |
| CYP2C8 inhibition | - | 0.5805 | 58.05% |
| CYP inhibitory promiscuity | - | 0.8569 | 85.69% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8911 | 89.11% |
| Carcinogenicity (trinary) | Non-required | 0.5203 | 52.03% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.8778 | 87.78% |
| Skin irritation | - | 0.8075 | 80.75% |
| Skin corrosion | - | 0.9363 | 93.63% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6812 | 68.12% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8690 | 86.90% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.5630 | 56.30% |
| Acute Oral Toxicity (c) | III | 0.5530 | 55.30% |
| Estrogen receptor binding | + | 0.8876 | 88.76% |
| Androgen receptor binding | + | 0.6764 | 67.64% |
| Thyroid receptor binding | + | 0.5644 | 56.44% |
| Glucocorticoid receptor binding | + | 0.8058 | 80.58% |
| Aromatase binding | + | 0.7680 | 76.80% |
| PPAR gamma | + | 0.8572 | 85.72% |
| Honey bee toxicity | - | 0.8871 | 88.71% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8498 | 84.98% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.77% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.34% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.09% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.95% | 92.94% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.68% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.50% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.36% | 96.09% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 93.27% | 92.68% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.79% | 94.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 91.12% | 80.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.67% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 90.49% | 94.42% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.44% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.36% | 96.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.66% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.62% | 91.07% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 85.47% | 81.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.19% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.84% | 97.09% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 83.12% | 91.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.54% | 99.23% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.01% | 97.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.92% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.80% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.74% | 95.50% |
| CHEMBL204 | P00734 | Thrombin | 80.64% | 96.01% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54692192 |
| LOTUS | LTS0053812 |
| wikiData | Q105034689 |