(1aR,4S,4aS,7S,7aR,7bS)-4a-isocyano-1,1,4,7-tetramethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
| Internal ID | 0408939d-57ef-4ba4-8973-454e8e6052ff |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids |
| IUPAC Name | (1aR,4S,4aS,7S,7aR,7bS)-4a-isocyano-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/C16H25N/c1-10-8-9-16(17-5)11(2)6-7-12-14(13(10)16)15(12,3)4/h10-14H,6-9H2,1-4H3/t10-,11-,12+,13+,14-,16-/m0/s1 |
| InChI Key | XXDBKHLLPYCINS-ZNTUPDCTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H25N |
| Molecular Weight | 231.38 g/mol |
| Exact Mass | 231.198699802 g/mol |
| Topological Polar Surface Area (TPSA) | 4.40 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.39 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1aR,4S,4aS,7S,7aR,7bS)-4a-isocyano-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/d2ace9c0-85bd-11ee-ad60-f5c51096f630.jpg "2D Structure of (1aR,4S,4aS,7S,7aR,7bS)-4a-isocyano-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 | + | 0.9492 | 94.92% |
| Caco-2 | + | 0.7681 | 76.81% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.7280 | 72.80% |
| OATP2B1 inhibitior | - | 0.8498 | 84.98% |
| OATP1B1 inhibitior | + | 0.9301 | 93.01% |
| OATP1B3 inhibitior | + | 0.9505 | 95.05% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9115 | 91.15% |
| P-glycoprotein inhibitior | - | 0.9030 | 90.30% |
| P-glycoprotein substrate | - | 0.8379 | 83.79% |
| CYP3A4 substrate | + | 0.5981 | 59.81% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.8047 | 80.47% |
| CYP3A4 inhibition | - | 0.8976 | 89.76% |
| CYP2C9 inhibition | - | 0.8485 | 84.85% |
| CYP2C19 inhibition | - | 0.8237 | 82.37% |
| CYP2D6 inhibition | - | 0.9298 | 92.98% |
| CYP1A2 inhibition | - | 0.8276 | 82.76% |
| CYP2C8 inhibition | - | 0.8144 | 81.44% |
| CYP inhibitory promiscuity | - | 0.8480 | 84.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.6286 | 62.86% |
| Eye corrosion | - | 0.9029 | 90.29% |
| Eye irritation | + | 0.7925 | 79.25% |
| Skin irritation | - | 0.5916 | 59.16% |
| Skin corrosion | - | 0.8089 | 80.89% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5879 | 58.79% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5234 | 52.34% |
| skin sensitisation | - | 0.6324 | 63.24% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6738 | 67.38% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5247 | 52.47% |
| Acute Oral Toxicity (c) | III | 0.5198 | 51.98% |
| Estrogen receptor binding | + | 0.5464 | 54.64% |
| Androgen receptor binding | + | 0.5900 | 59.00% |
| Thyroid receptor binding | + | 0.5721 | 57.21% |
| Glucocorticoid receptor binding | - | 0.4946 | 49.46% |
| Aromatase binding | - | 0.6091 | 60.91% |
| PPAR gamma | - | 0.6890 | 68.90% |
| Honey bee toxicity | - | 0.7299 | 72.99% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.8500 | 85.00% |
| Fish aquatic toxicity | + | 0.9702 | 97.02% |
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 | 92.48% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.26% | 82.69% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.88% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.58% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.44% | 99.18% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.36% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.81% | 97.25% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.74% | 97.53% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.67% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.39% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.05% | 92.86% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.65% | 92.94% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.58% | 94.80% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.37% | 97.93% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.00% | 95.38% |
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 | 163191260 |
| LOTUS | LTS0050690 |
| wikiData | Q105343968 |