Ussuriedine
| Internal ID | a022568d-12a6-4964-a3ad-c3b3682da67c |
| Taxonomy | Benzenoids > Fluorenes |
| IUPAC Name | (6R,9S,12R,14R,19R,23R)-6,19-dimethyl-25-azaheptacyclo[21.2.1.02,18.03,15.05,14.06,11.020,25]hexacosa-2(18),3(15),16-triene-1,9,12-triol |
| SMILES (Canonical) | CC1C2CCC3CC(N2C3)(C4=C1C=CC5=C4CC6C5CC(C7C6(CCC(C7)O)C)O)O |
| SMILES (Isomeric) | C[C@H]1C2CC[C@@H]3CC(N2C3)(C4=C1C=CC5=C4CC6[C@H]5C[C@H](C7[C@@]6(CC[C@@H](C7)O)C)O)O |
| InChI | InChI=1S/C27H37NO3/c1-14-17-4-5-18-19-11-24(30)22-9-16(29)7-8-26(22,2)21(19)10-20(18)25(17)27(31)12-15-3-6-23(14)28(27)13-15/h4-5,14-16,19,21-24,29-31H,3,6-13H2,1-2H3/t14-,15-,16+,19+,21?,22?,23?,24-,26-,27?/m1/s1 |
| InChI Key | GJGOGOYXQXVPNO-UDZZPRQHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H37NO3 |
| Molecular Weight | 423.60 g/mol |
| Exact Mass | 423.27734404 g/mol |
| Topological Polar Surface Area (TPSA) | 63.90 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.62 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| NSC633057 |
| NSC-633057 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | + | 0.5317 | 53.17% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4959 | 49.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8563 | 85.63% |
| OATP1B3 inhibitior | + | 0.9481 | 94.81% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5564 | 55.64% |
| BSEP inhibitior | + | 0.6354 | 63.54% |
| P-glycoprotein inhibitior | - | 0.7163 | 71.63% |
| P-glycoprotein substrate | + | 0.7382 | 73.82% |
| CYP3A4 substrate | + | 0.7382 | 73.82% |
| CYP2C9 substrate | - | 0.7713 | 77.13% |
| CYP2D6 substrate | - | 0.6839 | 68.39% |
| CYP3A4 inhibition | - | 0.9015 | 90.15% |
| CYP2C9 inhibition | - | 0.8638 | 86.38% |
| CYP2C19 inhibition | - | 0.8098 | 80.98% |
| CYP2D6 inhibition | - | 0.5977 | 59.77% |
| CYP1A2 inhibition | - | 0.8802 | 88.02% |
| CYP2C8 inhibition | + | 0.4433 | 44.33% |
| CYP inhibitory promiscuity | - | 0.8820 | 88.20% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6631 | 66.31% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9820 | 98.20% |
| Skin irritation | - | 0.7985 | 79.85% |
| Skin corrosion | - | 0.9270 | 92.70% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7297 | 72.97% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5324 | 53.24% |
| skin sensitisation | - | 0.8694 | 86.94% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6292 | 62.92% |
| Acute Oral Toxicity (c) | III | 0.4994 | 49.94% |
| Estrogen receptor binding | + | 0.8164 | 81.64% |
| Androgen receptor binding | + | 0.7431 | 74.31% |
| Thyroid receptor binding | + | 0.5146 | 51.46% |
| Glucocorticoid receptor binding | + | 0.7220 | 72.20% |
| Aromatase binding | + | 0.5310 | 53.10% |
| PPAR gamma | + | 0.5753 | 57.53% |
| Honey bee toxicity | - | 0.8456 | 84.56% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.7415 | 74.15% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.69% | 96.09% |
| CHEMBL238 | Q01959 | Dopamine transporter | 97.19% | 95.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.14% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.77% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.03% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.59% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.34% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.58% | 82.69% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.69% | 89.05% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.17% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.67% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.21% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.91% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.28% | 90.17% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.52% | 95.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.85% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.44% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.13% | 93.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.61% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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