(aR,7R)-Dihydroisosubamol
| Internal ID | 412c96c8-167b-4917-b544-e8a1a2d7df17 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | (8R)-8-(hydroxymethyl)-5-methoxytricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-4,13-diol |
| SMILES (Canonical) | COC1=C(C=C2C3=C(CCC(C2=C1)CO)C=C(C=C3)O)O |
| SMILES (Isomeric) | COC1=C(C=C2C3=C(CC[C@H](C2=C1)CO)C=C(C=C3)O)O |
| InChI | InChI=1S/C17H18O4/c1-21-17-8-14-11(9-18)3-2-10-6-12(19)4-5-13(10)15(14)7-16(17)20/h4-8,11,18-20H,2-3,9H2,1H3/t11-/m0/s1 |
| InChI Key | OPBSKOXPQSRNGB-NSHDSACASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H18O4 |
| Molecular Weight | 286.32 g/mol |
| Exact Mass | 286.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.80 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| J3.620.755H |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9707 | 97.07% |
| Caco-2 | + | 0.8597 | 85.97% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8438 | 84.38% |
| OATP2B1 inhibitior | - | 0.8515 | 85.15% |
| OATP1B1 inhibitior | + | 0.8749 | 87.49% |
| OATP1B3 inhibitior | + | 0.9209 | 92.09% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.5670 | 56.70% |
| P-glycoprotein inhibitior | - | 0.8825 | 88.25% |
| P-glycoprotein substrate | + | 0.6238 | 62.38% |
| CYP3A4 substrate | + | 0.5767 | 57.67% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | + | 0.4943 | 49.43% |
| CYP3A4 inhibition | - | 0.5330 | 53.30% |
| CYP2C9 inhibition | + | 0.6783 | 67.83% |
| CYP2C19 inhibition | + | 0.7944 | 79.44% |
| CYP2D6 inhibition | - | 0.8504 | 85.04% |
| CYP1A2 inhibition | + | 0.8839 | 88.39% |
| CYP2C8 inhibition | + | 0.7585 | 75.85% |
| CYP inhibitory promiscuity | + | 0.5763 | 57.63% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8020 | 80.20% |
| Carcinogenicity (trinary) | Non-required | 0.6424 | 64.24% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.5565 | 55.65% |
| Skin irritation | - | 0.7241 | 72.41% |
| Skin corrosion | - | 0.9413 | 94.13% |
| Ames mutagenesis | - | 0.8470 | 84.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4070 | 40.70% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6342 | 63.42% |
| skin sensitisation | - | 0.8305 | 83.05% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7284 | 72.84% |
| Acute Oral Toxicity (c) | III | 0.6953 | 69.53% |
| Estrogen receptor binding | + | 0.8041 | 80.41% |
| Androgen receptor binding | + | 0.6466 | 64.66% |
| Thyroid receptor binding | + | 0.7166 | 71.66% |
| Glucocorticoid receptor binding | + | 0.8267 | 82.67% |
| Aromatase binding | - | 0.5103 | 51.03% |
| PPAR gamma | + | 0.6316 | 63.16% |
| Honey bee toxicity | - | 0.9025 | 90.25% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5751 | 57.51% |
| Fish aquatic toxicity | + | 0.9342 | 93.42% |
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 | 98.53% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.92% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.53% | 98.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 95.28% | 89.62% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 95.22% | 98.35% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.62% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.87% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.25% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.89% | 92.94% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 88.41% | 82.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.37% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.25% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.71% | 99.17% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 87.64% | 91.79% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.90% | 95.93% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 84.17% | 95.78% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.06% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.94% | 90.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.69% | 95.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.76% | 100.00% |
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