(1aS,4S,4aS,7S,7aR,7bS)-4a-isothiocyanato-1,1,4,7-tetramethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
| Internal ID | f6436b8d-037c-49be-88c1-ce4fc12b6532 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids |
| IUPAC Name | (1aS,4S,4aS,7S,7aR,7bS)-4a-isothiocyanato-1,1,4,7-tetramethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H25NS/c1-10-7-8-16(17-9-18)11(2)5-6-12-14(13(10)16)15(12,3)4/h10-14H,5-8H2,1-4H3/t10-,11-,12-,13+,14-,16-/m0/s1 |
| InChI Key | JLMIMTUDKQKKJO-GSTZKUONSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H25NS |
| Molecular Weight | 263.40 g/mol |
| Exact Mass | 263.17077098 g/mol |
| Topological Polar Surface Area (TPSA) | 44.50 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 4.58 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1aS,4S,4aS,7S,7aR,7bS)-4a-isothiocyanato-1,1,4,7-tetramethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene](https://plantaedb.com/storage/docs/compounds/2023/11/c3974750-86fb-11ee-a238-53201aed277d.jpg "2D Structure of (1aS,4S,4aS,7S,7aR,7bS)-4a-isothiocyanato-1,1,4,7-tetramethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9794 | 97.94% |
| Caco-2 | + | 0.7097 | 70.97% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.7767 | 77.67% |
| OATP2B1 inhibitior | - | 0.8512 | 85.12% |
| OATP1B1 inhibitior | + | 0.9162 | 91.62% |
| OATP1B3 inhibitior | + | 0.9473 | 94.73% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.8961 | 89.61% |
| P-glycoprotein inhibitior | - | 0.8724 | 87.24% |
| P-glycoprotein substrate | - | 0.8689 | 86.89% |
| CYP3A4 substrate | + | 0.5795 | 57.95% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.6959 | 69.59% |
| CYP3A4 inhibition | - | 0.7887 | 78.87% |
| CYP2C9 inhibition | - | 0.8296 | 82.96% |
| CYP2C19 inhibition | - | 0.7253 | 72.53% |
| CYP2D6 inhibition | - | 0.9067 | 90.67% |
| CYP1A2 inhibition | - | 0.7504 | 75.04% |
| CYP2C8 inhibition | - | 0.8041 | 80.41% |
| CYP inhibitory promiscuity | - | 0.6740 | 67.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.6115 | 61.15% |
| Eye corrosion | - | 0.9015 | 90.15% |
| Eye irritation | - | 0.5642 | 56.42% |
| Skin irritation | - | 0.6111 | 61.11% |
| Skin corrosion | - | 0.7506 | 75.06% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6245 | 62.45% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5339 | 53.39% |
| skin sensitisation | - | 0.5980 | 59.80% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.5795 | 57.95% |
| Acute Oral Toxicity (c) | III | 0.5392 | 53.92% |
| Estrogen receptor binding | + | 0.7123 | 71.23% |
| Androgen receptor binding | + | 0.6477 | 64.77% |
| Thyroid receptor binding | + | 0.5925 | 59.25% |
| Glucocorticoid receptor binding | - | 0.6458 | 64.58% |
| Aromatase binding | - | 0.5716 | 57.16% |
| PPAR gamma | - | 0.5847 | 58.47% |
| Honey bee toxicity | - | 0.7191 | 71.91% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9836 | 98.36% |
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 | 92.10% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.67% | 97.25% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.36% | 95.58% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.75% | 82.69% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.80% | 96.61% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.42% | 96.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.38% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.98% | 97.09% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.35% | 99.18% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.50% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.11% | 100.00% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 83.37% | 97.31% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.44% | 95.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.14% | 95.38% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.97% | 94.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13946319 |
| LOTUS | LTS0156535 |
| wikiData | Q105130901 |