(6S)-1,6,9,14-tetrahydroxy-3-[(2S)-2-hydroxypropyl]-7-methoxy-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
| Internal ID | 199bd7db-3ce1-4919-9cb7-3c78247652b8 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | (6S)-1,6,9,14-tetrahydroxy-3-[(2S)-2-hydroxypropyl]-7-methoxy-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H22O10/c1-9(28)6-10-7-11-8-14(30)18-19(15(11)23(32)16(10)27(35)36)25(34)20-21(26(18)37-2)24(33)17-12(22(20)31)4-3-5-13(17)29/h3-5,7,9,14,28-30,32,34H,6,8H2,1-2H3,(H,35,36)/t9-,14-/m0/s1 |
| InChI Key | XBWMJMIOZSMYBR-XPTSAGLGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H22O10 |
| Molecular Weight | 506.50 g/mol |
| Exact Mass | 506.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 182.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 2.47 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (6S)-1,6,9,14-tetrahydroxy-3-[(2S)-2-hydroxypropyl]-7-methoxy-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/0d21a0f0-827e-11ee-80ce-05ba2ac84382.jpg "2D Structure of (6S)-1,6,9,14-tetrahydroxy-3-[(2S)-2-hydroxypropyl]-7-methoxy-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9461 | 94.61% |
| Caco-2 | - | 0.7807 | 78.07% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7572 | 75.72% |
| OATP2B1 inhibitior | + | 0.5720 | 57.20% |
| OATP1B1 inhibitior | + | 0.8723 | 87.23% |
| OATP1B3 inhibitior | + | 0.9181 | 91.81% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8096 | 80.96% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.5559 | 55.59% |
| CYP3A4 substrate | + | 0.6360 | 63.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8424 | 84.24% |
| CYP3A4 inhibition | - | 0.6567 | 65.67% |
| CYP2C9 inhibition | - | 0.7521 | 75.21% |
| CYP2C19 inhibition | - | 0.8720 | 87.20% |
| CYP2D6 inhibition | - | 0.7451 | 74.51% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.4860 | 48.60% |
| CYP inhibitory promiscuity | - | 0.7863 | 78.63% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8832 | 88.32% |
| Carcinogenicity (trinary) | Non-required | 0.6999 | 69.99% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.8413 | 84.13% |
| Skin irritation | - | 0.7963 | 79.63% |
| Skin corrosion | - | 0.9367 | 93.67% |
| Ames mutagenesis | + | 0.6264 | 62.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4281 | 42.81% |
| Micronuclear | + | 0.5859 | 58.59% |
| Hepatotoxicity | + | 0.5284 | 52.84% |
| skin sensitisation | - | 0.9258 | 92.58% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5706 | 57.06% |
| Acute Oral Toxicity (c) | III | 0.3867 | 38.67% |
| Estrogen receptor binding | + | 0.7740 | 77.40% |
| Androgen receptor binding | + | 0.5606 | 56.06% |
| Thyroid receptor binding | - | 0.5270 | 52.70% |
| Glucocorticoid receptor binding | + | 0.7300 | 73.00% |
| Aromatase binding | + | 0.5203 | 52.03% |
| PPAR gamma | + | 0.7087 | 70.87% |
| Honey bee toxicity | - | 0.7988 | 79.88% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9907 | 99.07% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.52% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.86% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.11% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.70% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.71% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.68% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.07% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.70% | 93.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.08% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.74% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.16% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.65% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.56% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.64% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.92% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.43% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.84% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.33% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.25% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.80% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.78% | 94.73% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.30% | 90.24% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.21% | 95.34% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.93% | 98.75% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 80.82% | 91.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 124350765 |
| LOTUS | LTS0055227 |
| wikiData | Q105324765 |