Microcionin-1
| Internal ID | 9672a857-979c-4afd-aab7-494a2a5f9dfa |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | 5a,6,9a-trimethyl-4,5,6,7,8,9-hexahydrobenzo[g][1]benzofuran |
| SMILES (Canonical) | CC1CCCC2(C1(CCC3=C2OC=C3)C)C |
| SMILES (Isomeric) | CC1CCCC2(C1(CCC3=C2OC=C3)C)C |
| InChI | InChI=1S/C15H22O/c1-11-5-4-8-15(3)13-12(7-10-16-13)6-9-14(11,15)2/h7,10-11H,4-6,8-9H2,1-3H3 |
| InChI Key | RZAVBLXEFARMMG-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H22O |
| Molecular Weight | 218.33 g/mol |
| Exact Mass | 218.167065321 g/mol |
| Topological Polar Surface Area (TPSA) | 13.10 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.31 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 5a,6,9a-Trimethyl-4,5,6,7,8,9-hexahydrobenzo[g][1]benzofuran |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.8661 | 86.61% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4211 | 42.11% |
| OATP2B1 inhibitior | - | 0.8502 | 85.02% |
| OATP1B1 inhibitior | + | 0.9315 | 93.15% |
| OATP1B3 inhibitior | + | 0.9591 | 95.91% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7302 | 73.02% |
| P-glycoprotein inhibitior | - | 0.9620 | 96.20% |
| P-glycoprotein substrate | - | 0.9099 | 90.99% |
| CYP3A4 substrate | + | 0.5459 | 54.59% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | - | 0.6570 | 65.70% |
| CYP3A4 inhibition | - | 0.8362 | 83.62% |
| CYP2C9 inhibition | - | 0.7376 | 73.76% |
| CYP2C19 inhibition | + | 0.5587 | 55.87% |
| CYP2D6 inhibition | - | 0.9036 | 90.36% |
| CYP1A2 inhibition | + | 0.5130 | 51.30% |
| CYP2C8 inhibition | - | 0.6421 | 64.21% |
| CYP inhibitory promiscuity | + | 0.5558 | 55.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.3857 | 38.57% |
| Eye corrosion | - | 0.9651 | 96.51% |
| Eye irritation | - | 0.9242 | 92.42% |
| Skin irritation | - | 0.6607 | 66.07% |
| Skin corrosion | - | 0.9551 | 95.51% |
| Ames mutagenesis | - | 0.6561 | 65.61% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4102 | 41.02% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5684 | 56.84% |
| skin sensitisation | - | 0.5623 | 56.23% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7561 | 75.61% |
| Acute Oral Toxicity (c) | III | 0.5060 | 50.60% |
| Estrogen receptor binding | - | 0.8109 | 81.09% |
| Androgen receptor binding | + | 0.5848 | 58.48% |
| Thyroid receptor binding | - | 0.7651 | 76.51% |
| Glucocorticoid receptor binding | - | 0.8444 | 84.44% |
| Aromatase binding | - | 0.6802 | 68.02% |
| PPAR gamma | - | 0.7319 | 73.19% |
| Honey bee toxicity | - | 0.9160 | 91.60% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9886 | 98.86% |
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 | 92.28% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.72% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.02% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.77% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.21% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.11% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.82% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.51% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.55% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.49% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.02% | 97.25% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 81.96% | 94.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.85% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23425381 |
| LOTUS | LTS0033478 |
| wikiData | Q105248301 |