Lydicene
| Internal ID | 64d94b19-265c-4694-abfa-996e0b2ee680 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons |
| IUPAC Name | (4aR,6aS)-2,2,4a,6a,9-pentamethyl-1,3,4,5,6,7,10,11-octahydrocyclohepta[a]naphthalene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32/c1-15-6-7-16-17-14-18(2,3)10-11-20(17,5)13-12-19(16,4)9-8-15/h8H,6-7,9-14H2,1-5H3/t19-,20-/m1/s1 |
| InChI Key | YOIRRAMAGAXTPB-WOJBJXKFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H32 |
| Molecular Weight | 272.50 g/mol |
| Exact Mass | 272.250401021 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 6.43 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| CHEBI:194193 |
| (4aR,6aS)-2,2,4a,6a,9-pentamethyl-2,3,4,4a,5,6,6a,7,10,11-decahydro-1H-cyclohepta[a]naphthalene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.9415 | 94.15% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.6578 | 65.78% |
| OATP2B1 inhibitior | - | 0.8509 | 85.09% |
| OATP1B1 inhibitior | + | 0.9396 | 93.96% |
| OATP1B3 inhibitior | + | 0.9295 | 92.95% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5864 | 58.64% |
| P-glycoprotein inhibitior | - | 0.8557 | 85.57% |
| P-glycoprotein substrate | - | 0.9384 | 93.84% |
| CYP3A4 substrate | + | 0.5108 | 51.08% |
| CYP2C9 substrate | - | 0.8074 | 80.74% |
| CYP2D6 substrate | - | 0.7428 | 74.28% |
| CYP3A4 inhibition | - | 0.9058 | 90.58% |
| CYP2C9 inhibition | - | 0.6507 | 65.07% |
| CYP2C19 inhibition | - | 0.5959 | 59.59% |
| CYP2D6 inhibition | - | 0.9131 | 91.31% |
| CYP1A2 inhibition | - | 0.8284 | 82.84% |
| CYP2C8 inhibition | - | 0.9157 | 91.57% |
| CYP inhibitory promiscuity | - | 0.6510 | 65.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.4875 | 48.75% |
| Eye corrosion | - | 0.9483 | 94.83% |
| Eye irritation | + | 0.7407 | 74.07% |
| Skin irritation | - | 0.6270 | 62.70% |
| Skin corrosion | - | 0.9484 | 94.84% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8329 | 83.29% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5481 | 54.81% |
| skin sensitisation | + | 0.7806 | 78.06% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5714 | 57.14% |
| Acute Oral Toxicity (c) | III | 0.8014 | 80.14% |
| Estrogen receptor binding | - | 0.7087 | 70.87% |
| Androgen receptor binding | - | 0.5832 | 58.32% |
| Thyroid receptor binding | - | 0.5124 | 51.24% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.4844 | 48.44% |
| PPAR gamma | - | 0.7012 | 70.12% |
| Honey bee toxicity | - | 0.8409 | 84.09% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.76% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.80% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.51% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.34% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139591515 |
| LOTUS | LTS0051820 |
| wikiData | Q105351332 |