Plectosphaeroic acid A
| Internal ID | 0dda5cbe-8886-42bc-938c-ea9d3a7e3aea |
| Taxonomy | Organoheterocyclic compounds > Benzoxazines > Phenoxazines |
| IUPAC Name | 2-amino-8-[(1R,4S,7S,8S,9R)-8-hydroxy-4-(hydroxymethyl)-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-16-yl]-3-oxophenoxazine-1,9-dicarboxylic acid |
| SMILES (Canonical) | CN1C(=O)C2(C(C3(C(N2C(=O)C1(CO)SC)N(C4=CC=CC=C43)C5=C(C6=C(C=C5)OC7=CC(=O)C(=C(C7=N6)C(=O)O)N)C(=O)O)C8=CNC9=CC=CC=C98)O)SC |
| SMILES (Isomeric) | CN1C(=O)[C@]2([C@H]([C@]3([C@@H](N2C(=O)[C@]1(CO)SC)N(C4=CC=CC=C43)C5=C(C6=C(C=C5)OC7=CC(=O)C(=C(C7=N6)C(=O)O)N)C(=O)O)C8=CNC9=CC=CC=C98)O)SC |
| InChI | InChI=1S/C39H32N6O10S2/c1-43-36(54)39(57-3)33(52)38(19-15-41-20-10-6-4-8-17(19)20)18-9-5-7-11-21(18)44(34(38)45(39)35(53)37(43,16-46)56-2)22-12-13-24-29(26(22)31(48)49)42-30-25(55-24)14-23(47)28(40)27(30)32(50)51/h4-15,33-34,41,46,52H,16,40H2,1-3H3,(H,48,49)(H,50,51)/t33-,34+,37-,38+,39-/m0/s1 |
| InChI Key | QGERAYAMQHFSHY-IXHQRXDZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C39H32N6O10S2 |
| Molecular Weight | 808.80 g/mol |
| Exact Mass | 808.16213359 g/mol |
| Topological Polar Surface Area (TPSA) | 290.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6883 | 68.83% |
| Caco-2 | - | 0.8496 | 84.96% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Nucleus | 0.4017 | 40.17% |
| OATP2B1 inhibitior | - | 0.5730 | 57.30% |
| OATP1B1 inhibitior | + | 0.8425 | 84.25% |
| OATP1B3 inhibitior | + | 0.9343 | 93.43% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9730 | 97.30% |
| P-glycoprotein inhibitior | + | 0.7578 | 75.78% |
| P-glycoprotein substrate | + | 0.7437 | 74.37% |
| CYP3A4 substrate | + | 0.7181 | 71.81% |
| CYP2C9 substrate | - | 0.7976 | 79.76% |
| CYP2D6 substrate | - | 0.8589 | 85.89% |
| CYP3A4 inhibition | - | 0.7240 | 72.40% |
| CYP2C9 inhibition | - | 0.5830 | 58.30% |
| CYP2C19 inhibition | - | 0.7291 | 72.91% |
| CYP2D6 inhibition | - | 0.8703 | 87.03% |
| CYP1A2 inhibition | - | 0.8239 | 82.39% |
| CYP2C8 inhibition | + | 0.7784 | 77.84% |
| CYP inhibitory promiscuity | - | 0.8094 | 80.94% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5713 | 57.13% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9062 | 90.62% |
| Skin irritation | - | 0.7805 | 78.05% |
| Skin corrosion | - | 0.9336 | 93.36% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7047 | 70.47% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6407 | 64.07% |
| skin sensitisation | - | 0.8515 | 85.15% |
| Respiratory toxicity | + | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8638 | 86.38% |
| Acute Oral Toxicity (c) | III | 0.5956 | 59.56% |
| Estrogen receptor binding | + | 0.8189 | 81.89% |
| Androgen receptor binding | + | 0.7853 | 78.53% |
| Thyroid receptor binding | + | 0.6779 | 67.79% |
| Glucocorticoid receptor binding | + | 0.7382 | 73.82% |
| Aromatase binding | + | 0.6579 | 65.79% |
| PPAR gamma | + | 0.7583 | 75.83% |
| Honey bee toxicity | - | 0.7462 | 74.62% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.8437 | 84.37% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.92% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.05% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.80% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.64% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.05% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.46% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.36% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.57% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.67% | 83.82% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.07% | 94.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.12% | 89.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.71% | 83.57% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 81.19% | 87.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.95% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.94% | 94.45% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 80.44% | 95.00% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 80.07% | 88.84% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44205364 |
| LOTUS | LTS0145717 |
| wikiData | Q77562530 |