2,16-Dihydroxybenzo(j)fluoranthene
| Internal ID | 8941984b-f346-4a89-a202-82f7c270fd13 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | pentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3(8),4,6,9,12(20),13,15,17-decaene-7,15-diol |
| SMILES (Canonical) | C1=CC2=C(C=CC3=C2C(=C1)C4=C3C=CC5=C4C=CC=C5O)O |
| SMILES (Isomeric) | C1=CC2=C(C=CC3=C2C(=C1)C4=C3C=CC5=C4C=CC=C5O)O |
| InChI | InChI=1S/C20H12O2/c21-17-6-2-3-12-11(17)7-8-13-14-9-10-18(22)15-4-1-5-16(19(12)13)20(14)15/h1-10,21-22H |
| InChI Key | GSZPJYYXKBQLJS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H12O2 |
| Molecular Weight | 284.30 g/mol |
| Exact Mass | 284.083729621 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.05 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| Benzo[j]fluoranthene-4,9-diol |
| Benzo(J)fluoranthene-4,9-diol |
| 2,16-Dihydroxybenzo(j)fluoranthene |
| RefChem:80518 |
| CHEMBL5399389 |
| CHEBI:202641 |
| pentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3(8),4,6,9,12(20),13,15,17-decaene-7,15-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6565 | 65.65% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6820 | 68.20% |
| OATP2B1 inhibitior | - | 0.5691 | 56.91% |
| OATP1B1 inhibitior | + | 0.9061 | 90.61% |
| OATP1B3 inhibitior | + | 0.8881 | 88.81% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6197 | 61.97% |
| P-glycoprotein inhibitior | - | 0.9093 | 90.93% |
| P-glycoprotein substrate | - | 0.7838 | 78.38% |
| CYP3A4 substrate | - | 0.5563 | 55.63% |
| CYP2C9 substrate | - | 0.8333 | 83.33% |
| CYP2D6 substrate | + | 0.3949 | 39.49% |
| CYP3A4 inhibition | - | 0.8744 | 87.44% |
| CYP2C9 inhibition | + | 0.7977 | 79.77% |
| CYP2C19 inhibition | + | 0.7609 | 76.09% |
| CYP2D6 inhibition | - | 0.7954 | 79.54% |
| CYP1A2 inhibition | + | 0.9735 | 97.35% |
| CYP2C8 inhibition | - | 0.6278 | 62.78% |
| CYP inhibitory promiscuity | + | 0.6634 | 66.34% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7039 | 70.39% |
| Carcinogenicity (trinary) | Warning | 0.4904 | 49.04% |
| Eye corrosion | - | 0.9705 | 97.05% |
| Eye irritation | + | 0.9900 | 99.00% |
| Skin irritation | + | 0.7357 | 73.57% |
| Skin corrosion | - | 0.9845 | 98.45% |
| Ames mutagenesis | + | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8708 | 87.08% |
| Micronuclear | - | 0.5933 | 59.33% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | + | 0.8581 | 85.81% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6693 | 66.93% |
| Acute Oral Toxicity (c) | III | 0.5314 | 53.14% |
| Estrogen receptor binding | + | 0.9112 | 91.12% |
| Androgen receptor binding | + | 0.7572 | 75.72% |
| Thyroid receptor binding | + | 0.8250 | 82.50% |
| Glucocorticoid receptor binding | + | 0.9437 | 94.37% |
| Aromatase binding | + | 0.8569 | 85.69% |
| PPAR gamma | + | 0.9745 | 97.45% |
| Honey bee toxicity | - | 0.9281 | 92.81% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9367 | 93.67% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.88% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.30% | 91.11% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 92.74% | 98.35% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.54% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.99% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.24% | 98.95% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 86.67% | 91.79% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.25% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.20% | 89.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.00% | 93.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.52% | 94.73% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.35% | 96.67% |
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 | 53260053 |
| LOTUS | LTS0154468 |
| wikiData | Q77372598 |