Isohirsut-1-ene
| Internal ID | 15993fdb-127f-4271-8a56-5fcf6b5ed026 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes |
| IUPAC Name | 3,5,5,7a-tetramethyl-2,3,3a,6,6a,7-hexahydro-1H-cyclopenta[a]pentalene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24/c1-10-5-6-15(4)8-11-7-14(2,3)9-12(11)13(10)15/h9-11,13H,5-8H2,1-4H3 |
| InChI Key | KVSCZIPUFBVHBM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24 |
| Molecular Weight | 204.35 g/mol |
| Exact Mass | 204.187800766 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.42 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 3,5,5,7a-tetramethyl-2,3,3a,6,6a,7-hexahydro-1H-cyclopenta[a]pentalene |
| 3,5,5,7a-tetramethyl-2,3,3a,6,6a,7-hexahydro-1H-cyclopenta(a)pentalene |
| RefChem:149419 |
| CHEBI:209431 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | + | 0.9075 | 90.75% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.6746 | 67.46% |
| OATP2B1 inhibitior | - | 0.8482 | 84.82% |
| OATP1B1 inhibitior | + | 0.9491 | 94.91% |
| OATP1B3 inhibitior | + | 0.9659 | 96.59% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8921 | 89.21% |
| P-glycoprotein inhibitior | - | 0.9383 | 93.83% |
| P-glycoprotein substrate | - | 0.8296 | 82.96% |
| CYP3A4 substrate | + | 0.5402 | 54.02% |
| CYP2C9 substrate | - | 0.7890 | 78.90% |
| CYP2D6 substrate | - | 0.7441 | 74.41% |
| CYP3A4 inhibition | - | 0.9267 | 92.67% |
| CYP2C9 inhibition | - | 0.7215 | 72.15% |
| CYP2C19 inhibition | - | 0.6971 | 69.71% |
| CYP2D6 inhibition | - | 0.9340 | 93.40% |
| CYP1A2 inhibition | - | 0.7711 | 77.11% |
| CYP2C8 inhibition | - | 0.9126 | 91.26% |
| CYP inhibitory promiscuity | - | 0.7639 | 76.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Warning | 0.4611 | 46.11% |
| Eye corrosion | - | 0.8903 | 89.03% |
| Eye irritation | - | 0.6927 | 69.27% |
| Skin irritation | + | 0.5644 | 56.44% |
| Skin corrosion | - | 0.9734 | 97.34% |
| Ames mutagenesis | - | 0.6823 | 68.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5243 | 52.43% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5107 | 51.07% |
| skin sensitisation | + | 0.8633 | 86.33% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6278 | 62.78% |
| Acute Oral Toxicity (c) | III | 0.7493 | 74.93% |
| Estrogen receptor binding | - | 0.8599 | 85.99% |
| Androgen receptor binding | - | 0.5698 | 56.98% |
| Thyroid receptor binding | - | 0.5910 | 59.10% |
| Glucocorticoid receptor binding | - | 0.7649 | 76.49% |
| Aromatase binding | - | 0.8244 | 82.44% |
| PPAR gamma | - | 0.8367 | 83.67% |
| Honey bee toxicity | - | 0.8829 | 88.29% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.51% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.42% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.69% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.18% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.37% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.89% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.28% | 100.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 83.20% | 92.51% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.28% | 90.24% |
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 | 132516393 |
| LOTUS | LTS0154698 |
| wikiData | Q77518611 |