Formicamycin B
| Internal ID | 91a77a9a-215c-426c-9c39-8c6901e43af7 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives > Chlorinated biphenyls > Polychlorinated biphenyls |
| IUPAC Name | (5aR,11aR)-10-chloro-7-(3-chloro-6-hydroxy-4-methoxy-2-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione |
| SMILES (Canonical) | CC1=C(C(=CC(=C1Cl)OC)O)C2=CC(=C(C3=C2C(=O)C4(C(C3)C(C5=C(C4=O)C(=CC(=C5)O)O)(C)C)O)Cl)OC |
| SMILES (Isomeric) | CC1=C(C(=CC(=C1Cl)OC)O)C2=CC(=C(C3=C2C(=O)[C@@]4([C@H](C3)C(C5=C(C4=O)C(=CC(=C5)O)O)(C)C)O)Cl)OC |
| InChI | InChI=1S/C29H26Cl2O8/c1-11-21(17(34)10-19(39-5)24(11)30)13-8-18(38-4)25(31)14-9-20-28(2,3)15-6-12(32)7-16(33)23(15)27(36)29(20,37)26(35)22(13)14/h6-8,10,20,32-34,37H,9H2,1-5H3/t20-,29-/m1/s1 |
| InChI Key | DZLMIXIOUIFBDM-ACSYHNTCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H26Cl2O8 |
| Molecular Weight | 573.40 g/mol |
| Exact Mass | 572.1004732 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.36 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| CHEMBL4642114 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | - | 0.6536 | 65.36% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7708 | 77.08% |
| OATP2B1 inhibitior | - | 0.8537 | 85.37% |
| OATP1B1 inhibitior | + | 0.8227 | 82.27% |
| OATP1B3 inhibitior | + | 0.8207 | 82.07% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9647 | 96.47% |
| P-glycoprotein inhibitior | + | 0.6481 | 64.81% |
| P-glycoprotein substrate | - | 0.5727 | 57.27% |
| CYP3A4 substrate | + | 0.6969 | 69.69% |
| CYP2C9 substrate | - | 0.7898 | 78.98% |
| CYP2D6 substrate | - | 0.8146 | 81.46% |
| CYP3A4 inhibition | - | 0.8050 | 80.50% |
| CYP2C9 inhibition | - | 0.6531 | 65.31% |
| CYP2C19 inhibition | - | 0.6815 | 68.15% |
| CYP2D6 inhibition | - | 0.8766 | 87.66% |
| CYP1A2 inhibition | - | 0.7125 | 71.25% |
| CYP2C8 inhibition | + | 0.7439 | 74.39% |
| CYP inhibitory promiscuity | - | 0.6492 | 64.92% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8280 | 82.80% |
| Carcinogenicity (trinary) | Non-required | 0.4682 | 46.82% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.8743 | 87.43% |
| Skin irritation | - | 0.7276 | 72.76% |
| Skin corrosion | - | 0.9223 | 92.23% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7488 | 74.88% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5282 | 52.82% |
| skin sensitisation | - | 0.8401 | 84.01% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6374 | 63.74% |
| Acute Oral Toxicity (c) | III | 0.6209 | 62.09% |
| Estrogen receptor binding | + | 0.8174 | 81.74% |
| Androgen receptor binding | + | 0.6789 | 67.89% |
| Thyroid receptor binding | + | 0.7352 | 73.52% |
| Glucocorticoid receptor binding | + | 0.8081 | 80.81% |
| Aromatase binding | + | 0.7138 | 71.38% |
| PPAR gamma | + | 0.7632 | 76.32% |
| Honey bee toxicity | - | 0.7485 | 74.85% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.26% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.54% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.51% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.24% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.40% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.88% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.46% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.22% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.11% | 97.09% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 88.84% | 96.12% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 88.19% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.16% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.68% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.09% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.93% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.69% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.52% | 92.94% |
| CHEMBL3194 | P02766 | Transthyretin | 85.45% | 90.71% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 84.73% | 91.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.89% | 99.15% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.33% | 95.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.21% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684582 |
| LOTUS | LTS0167064 |
| wikiData | Q104991865 |