Glomephenanthrene A
| Internal ID | 770a415a-d436-4923-b4e5-122f3afd1a0a |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Phenanthrols |
| IUPAC Name | methyl (2R)-1-[(1,10-dimethoxy-7-phenylmethoxyphenanthren-3-yl)methyl]-5-oxopyrrolidine-2-carboxylate |
| SMILES (Canonical) | COC1=CC(=CC2=C3C=CC(=CC3=CC(=C12)OC)OCC4=CC=CC=C4)CN5C(CCC5=O)C(=O)OC |
| SMILES (Isomeric) | COC1=CC(=CC2=C3C=CC(=CC3=CC(=C12)OC)OCC4=CC=CC=C4)CN5[C@H](CCC5=O)C(=O)OC |
| InChI | InChI=1S/C30H29NO6/c1-34-26-14-20(17-31-25(30(33)36-3)11-12-28(31)32)13-24-23-10-9-22(37-18-19-7-5-4-6-8-19)15-21(23)16-27(35-2)29(24)26/h4-10,13-16,25H,11-12,17-18H2,1-3H3/t25-/m1/s1 |
| InChI Key | KAEUCZLRBGCTLN-RUZDIDTESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H29NO6 |
| Molecular Weight | 499.60 g/mol |
| Exact Mass | 499.19948764 g/mol |
| Topological Polar Surface Area (TPSA) | 74.30 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.25 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| CHEMBL4167463 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9384 | 93.84% |
| Caco-2 | - | 0.6257 | 62.57% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7359 | 73.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9063 | 90.63% |
| OATP1B3 inhibitior | + | 0.9308 | 93.08% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6322 | 63.22% |
| BSEP inhibitior | + | 0.9956 | 99.56% |
| P-glycoprotein inhibitior | + | 0.9349 | 93.49% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.7062 | 70.62% |
| CYP2C9 substrate | - | 0.7890 | 78.90% |
| CYP2D6 substrate | - | 0.7060 | 70.60% |
| CYP3A4 inhibition | + | 0.8147 | 81.47% |
| CYP2C9 inhibition | + | 0.6640 | 66.40% |
| CYP2C19 inhibition | + | 0.7399 | 73.99% |
| CYP2D6 inhibition | - | 0.9080 | 90.80% |
| CYP1A2 inhibition | - | 0.5964 | 59.64% |
| CYP2C8 inhibition | + | 0.7521 | 75.21% |
| CYP inhibitory promiscuity | + | 0.8486 | 84.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5745 | 57.45% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9575 | 95.75% |
| Skin irritation | - | 0.8604 | 86.04% |
| Skin corrosion | - | 0.9588 | 95.88% |
| Ames mutagenesis | - | 0.5128 | 51.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9416 | 94.16% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5037 | 50.37% |
| skin sensitisation | - | 0.9275 | 92.75% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5218 | 52.18% |
| Acute Oral Toxicity (c) | III | 0.7087 | 70.87% |
| Estrogen receptor binding | + | 0.8713 | 87.13% |
| Androgen receptor binding | + | 0.8792 | 87.92% |
| Thyroid receptor binding | + | 0.6477 | 64.77% |
| Glucocorticoid receptor binding | + | 0.9313 | 93.13% |
| Aromatase binding | + | 0.5318 | 53.18% |
| PPAR gamma | + | 0.6673 | 66.73% |
| Honey bee toxicity | - | 0.8232 | 82.32% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5651 | 56.51% |
| Fish aquatic toxicity | + | 0.8871 | 88.71% |
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 | 98.47% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.12% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.90% | 98.95% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 97.29% | 92.67% |
| CHEMBL240 | Q12809 | HERG | 96.77% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.81% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.13% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.93% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.17% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.79% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.00% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.17% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.88% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.74% | 90.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.26% | 90.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.29% | 93.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.45% | 93.04% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.51% | 97.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.48% | 95.89% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.09% | 95.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.02% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.63% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.82% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.74% | 97.09% |
| CHEMBL4422 | O14842 | Free fatty acid receptor 1 | 80.14% | 93.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589799 |
| LOTUS | LTS0093200 |
| wikiData | Q105137814 |