2-[(2E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]benzene-1,4-diol
| Internal ID | 5e62526b-17e4-4b4a-bb10-ebea1a100d78 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-[(2E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]benzene-1,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H38O2/c1-19(11-13-22-18-23(27)14-16-25(22)28)8-6-9-20(2)12-15-24-21(3)10-7-17-26(24,4)5/h9-11,14,16,18,24,27-28H,6-8,12-13,15,17H2,1-5H3/b19-11+,20-9+ |
| InChI Key | VUZRSKFETVPKPR-ZQYJZOSASA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C26H38O2 |
| Molecular Weight | 382.60 g/mol |
| Exact Mass | 382.287180451 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 7.48 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-[(2E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]benzene-1,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/cacospongin-b.jpg "2D Structure of 2-[(2E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]benzene-1,4-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | - | 0.5371 | 53.71% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8294 | 82.94% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.8714 | 87.14% |
| OATP1B3 inhibitior | + | 0.8588 | 85.88% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8647 | 86.47% |
| P-glycoprotein inhibitior | + | 0.6347 | 63.47% |
| P-glycoprotein substrate | - | 0.5380 | 53.80% |
| CYP3A4 substrate | + | 0.5982 | 59.82% |
| CYP2C9 substrate | - | 0.5774 | 57.74% |
| CYP2D6 substrate | + | 0.3461 | 34.61% |
| CYP3A4 inhibition | + | 0.5342 | 53.42% |
| CYP2C9 inhibition | + | 0.5889 | 58.89% |
| CYP2C19 inhibition | + | 0.7961 | 79.61% |
| CYP2D6 inhibition | - | 0.8127 | 81.27% |
| CYP1A2 inhibition | + | 0.5788 | 57.88% |
| CYP2C8 inhibition | + | 0.7369 | 73.69% |
| CYP inhibitory promiscuity | + | 0.8371 | 83.71% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7339 | 73.39% |
| Carcinogenicity (trinary) | Non-required | 0.6792 | 67.92% |
| Eye corrosion | - | 0.9787 | 97.87% |
| Eye irritation | - | 0.9465 | 94.65% |
| Skin irritation | - | 0.7532 | 75.32% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8486 | 84.86% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5820 | 58.20% |
| skin sensitisation | + | 0.5918 | 59.18% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6305 | 63.05% |
| Acute Oral Toxicity (c) | III | 0.6225 | 62.25% |
| Estrogen receptor binding | + | 0.6606 | 66.06% |
| Androgen receptor binding | + | 0.5886 | 58.86% |
| Thyroid receptor binding | + | 0.7900 | 79.00% |
| Glucocorticoid receptor binding | + | 0.6772 | 67.72% |
| Aromatase binding | + | 0.6734 | 67.34% |
| PPAR gamma | + | 0.8444 | 84.44% |
| Honey bee toxicity | - | 0.8305 | 83.05% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.15% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.05% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.61% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.38% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.94% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.52% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.49% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.56% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.09% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.60% | 91.49% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 85.22% | 85.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.48% | 90.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 84.20% | 91.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.08% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.29% | 93.10% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.60% | 98.35% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.47% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.91% | 94.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.84% | 93.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10385260 |
| LOTUS | LTS0020049 |
| wikiData | Q104250728 |