Aromadendra-4,10(14)-diene
| Internal ID | 63f8d16e-f8ca-473d-ae72-48b094a0e81e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids |
| IUPAC Name | 1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7b-hexahydro-1aH-cyclopropa[e]azulene |
| SMILES (Canonical) | CC1=C2C(CC1)C(=C)CCC3C2C3(C)C |
| SMILES (Isomeric) | CC1=C2C(CC1)C(=C)CCC3C2C3(C)C |
| InChI | InChI=1S/C15H22/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h11-12,14H,1,5-8H2,2-4H3 |
| InChI Key | DKAGYTWZAOJITC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22 |
| Molecular Weight | 202.33 g/mol |
| Exact Mass | 202.172150702 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.34 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| DKAGYTWZAOJITC-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9887 | 98.87% |
| Caco-2 | + | 0.8114 | 81.14% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.7075 | 70.75% |
| OATP2B1 inhibitior | - | 0.8484 | 84.84% |
| OATP1B1 inhibitior | + | 0.9072 | 90.72% |
| OATP1B3 inhibitior | + | 0.9489 | 94.89% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.9521 | 95.21% |
| P-glycoprotein inhibitior | - | 0.8407 | 84.07% |
| P-glycoprotein substrate | - | 0.8782 | 87.82% |
| CYP3A4 substrate | + | 0.5297 | 52.97% |
| CYP2C9 substrate | - | 0.7890 | 78.90% |
| CYP2D6 substrate | - | 0.7441 | 74.41% |
| CYP3A4 inhibition | - | 0.9305 | 93.05% |
| CYP2C9 inhibition | - | 0.6161 | 61.61% |
| CYP2C19 inhibition | - | 0.6188 | 61.88% |
| CYP2D6 inhibition | - | 0.9189 | 91.89% |
| CYP1A2 inhibition | - | 0.6303 | 63.03% |
| CYP2C8 inhibition | - | 0.5815 | 58.15% |
| CYP inhibitory promiscuity | - | 0.7713 | 77.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.4831 | 48.31% |
| Eye corrosion | - | 0.9157 | 91.57% |
| Eye irritation | + | 0.7843 | 78.43% |
| Skin irritation | + | 0.5350 | 53.50% |
| Skin corrosion | - | 0.9707 | 97.07% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7982 | 79.82% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | + | 0.7351 | 73.51% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6099 | 60.99% |
| Acute Oral Toxicity (c) | III | 0.8406 | 84.06% |
| Estrogen receptor binding | - | 0.6385 | 63.85% |
| Androgen receptor binding | + | 0.5512 | 55.12% |
| Thyroid receptor binding | - | 0.7056 | 70.56% |
| Glucocorticoid receptor binding | - | 0.6363 | 63.63% |
| Aromatase binding | - | 0.7791 | 77.91% |
| PPAR gamma | - | 0.7974 | 79.74% |
| Honey bee toxicity | - | 0.8448 | 84.48% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.7500 | 75.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.93% | 90.17% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 88.63% | 92.51% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.24% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.21% | 96.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.98% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.50% | 92.94% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.81% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.44% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.18% | 93.40% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.59% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.31% | 95.89% |
| CHEMBL240 | Q12809 | HERG | 81.55% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.75% | 91.11% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.13% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73803992 |
| LOTUS | LTS0228617 |
| wikiData | Q104982947 |