9-(Hydroxymethyl)-6-methyl-6-(4-methylpent-3-enyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-2-ol
| Internal ID | b960f8f6-ec69-4a62-b0bf-4f9b559ef9c9 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | 9-(hydroxymethyl)-6-methyl-6-(4-methylpent-3-enyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H28O3/c1-14(2)5-4-10-21(3)19-8-6-15(13-22)11-17(19)18-12-16(23)7-9-20(18)24-21/h5,7,9,11-12,17,19,22-23H,4,6,8,10,13H2,1-3H3 |
| InChI Key | UJTDASRXAPQCNE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O3 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.70 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 9-(Hydroxymethyl)-6-methyl-6-(4-methylpent-3-enyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/9-hydroxymethyl-6-methyl-6-4-methylpent-3-enyl-6a7810a-tetrahydrobenzocchromen-2-ol.jpg "2D Structure of 9-(Hydroxymethyl)-6-methyl-6-(4-methylpent-3-enyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9912 | 99.12% |
| Caco-2 | + | 0.6813 | 68.13% |
| Blood Brain Barrier | + | 0.7885 | 78.85% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8114 | 81.14% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8050 | 80.50% |
| OATP1B3 inhibitior | + | 0.8960 | 89.60% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.6980 | 69.80% |
| P-glycoprotein inhibitior | - | 0.7223 | 72.23% |
| P-glycoprotein substrate | - | 0.6037 | 60.37% |
| CYP3A4 substrate | + | 0.6483 | 64.83% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | + | 0.4255 | 42.55% |
| CYP3A4 inhibition | + | 0.5591 | 55.91% |
| CYP2C9 inhibition | - | 0.7110 | 71.10% |
| CYP2C19 inhibition | + | 0.5178 | 51.78% |
| CYP2D6 inhibition | - | 0.8303 | 83.03% |
| CYP1A2 inhibition | + | 0.5952 | 59.52% |
| CYP2C8 inhibition | + | 0.7622 | 76.22% |
| CYP inhibitory promiscuity | + | 0.5478 | 54.78% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.7106 | 71.06% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9457 | 94.57% |
| Skin irritation | - | 0.8107 | 81.07% |
| Skin corrosion | - | 0.9605 | 96.05% |
| Ames mutagenesis | - | 0.5507 | 55.07% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6493 | 64.93% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5351 | 53.51% |
| skin sensitisation | - | 0.7466 | 74.66% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7210 | 72.10% |
| Acute Oral Toxicity (c) | III | 0.6639 | 66.39% |
| Estrogen receptor binding | + | 0.5462 | 54.62% |
| Androgen receptor binding | + | 0.6689 | 66.89% |
| Thyroid receptor binding | + | 0.7170 | 71.70% |
| Glucocorticoid receptor binding | + | 0.6154 | 61.54% |
| Aromatase binding | - | 0.5643 | 56.43% |
| PPAR gamma | + | 0.6689 | 66.89% |
| Honey bee toxicity | - | 0.8630 | 86.30% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9794 | 97.94% |
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 | 99.53% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.13% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.46% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.76% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.22% | 93.40% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.81% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.12% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.42% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.60% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.36% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.51% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.45% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.22% | 92.94% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.37% | 93.10% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 84.00% | 98.35% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.80% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.75% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.05% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682404 |
| LOTUS | LTS0133827 |
| wikiData | Q105274191 |