1,5-Diisocyano-2,5-dimethyl-8-(2-methyl-5-prop-1-en-2-yloxolan-2-yl)-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol
| Internal ID | 46913ba7-1a61-49b9-ba2e-9ee65ff10b19 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Biflorane and serrulatane diterpenoids |
| IUPAC Name | 1,5-diisocyano-2,5-dimethyl-8-(2-methyl-5-prop-1-en-2-yloxolan-2-yl)-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol |
| SMILES (Canonical) | CC(=C)C1CCC(O1)(C)C2CCC(C3C2C(C(CC3)(C)O)[N+]#[C-])(C)[N+]#[C-] |
| SMILES (Isomeric) | CC(=C)C1CCC(O1)(C)C2CCC(C3C2C(C(CC3)(C)O)[N+]#[C-])(C)[N+]#[C-] |
| InChI | InChI=1S/C22H32N2O2/c1-14(2)17-10-13-22(5,26-17)16-8-11-20(3,24-7)15-9-12-21(4,25)19(23-6)18(15)16/h15-19,25H,1,8-13H2,2-5H3 |
| InChI Key | VAONNIVTEFSATN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32N2O2 |
| Molecular Weight | 356.50 g/mol |
| Exact Mass | 356.246378268 g/mol |
| Topological Polar Surface Area (TPSA) | 38.20 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 4.65 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9841 | 98.41% |
| Caco-2 | + | 0.6323 | 63.23% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Plasma membrane | 0.3459 | 34.59% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.9282 | 92.82% |
| OATP1B3 inhibitior | + | 0.9163 | 91.63% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7047 | 70.47% |
| P-glycoprotein inhibitior | - | 0.6712 | 67.12% |
| P-glycoprotein substrate | - | 0.7182 | 71.82% |
| CYP3A4 substrate | + | 0.6549 | 65.49% |
| CYP2C9 substrate | - | 0.7817 | 78.17% |
| CYP2D6 substrate | - | 0.8167 | 81.67% |
| CYP3A4 inhibition | - | 0.7068 | 70.68% |
| CYP2C9 inhibition | - | 0.7537 | 75.37% |
| CYP2C19 inhibition | - | 0.6101 | 61.01% |
| CYP2D6 inhibition | - | 0.8715 | 87.15% |
| CYP1A2 inhibition | - | 0.7469 | 74.69% |
| CYP2C8 inhibition | + | 0.4480 | 44.80% |
| CYP inhibitory promiscuity | - | 0.5574 | 55.74% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5107 | 51.07% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.9251 | 92.51% |
| Skin irritation | - | 0.7029 | 70.29% |
| Skin corrosion | - | 0.9092 | 90.92% |
| Ames mutagenesis | - | 0.5970 | 59.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3668 | 36.68% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5324 | 53.24% |
| skin sensitisation | - | 0.7804 | 78.04% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6149 | 61.49% |
| Acute Oral Toxicity (c) | III | 0.5322 | 53.22% |
| Estrogen receptor binding | + | 0.7198 | 71.98% |
| Androgen receptor binding | + | 0.6033 | 60.33% |
| Thyroid receptor binding | + | 0.6583 | 65.83% |
| Glucocorticoid receptor binding | + | 0.8014 | 80.14% |
| Aromatase binding | + | 0.6475 | 64.75% |
| PPAR gamma | - | 0.5068 | 50.68% |
| Honey bee toxicity | - | 0.7169 | 71.69% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9461 | 94.61% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.06% | 96.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.65% | 97.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.34% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.20% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.79% | 97.25% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 88.05% | 95.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.58% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.20% | 91.49% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.80% | 96.43% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.50% | 89.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.15% | 92.94% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 84.84% | 98.99% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 83.91% | 97.31% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.49% | 98.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.43% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.42% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.14% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.57% | 95.50% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.25% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.24% | 93.04% |
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 | 72834519 |
| LOTUS | LTS0035715 |
| wikiData | Q105282871 |