Cyatha-3(18),12-diene
| Internal ID | 8802e035-1a59-4236-b623-c44709b89d9b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3aS,5aS,10aR)-3a,5a,8-trimethyl-1-propan-2-ylidene-3,4,5,6,9,10,10a,10b-octahydro-2H-cyclohepta[e]indene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32/c1-14(2)16-9-11-20(5)13-12-19(4)10-8-15(3)6-7-17(19)18(16)20/h8,17-18H,6-7,9-13H2,1-5H3/t17-,18?,19-,20-/m1/s1 |
| InChI Key | HAZCABJATZVDGW-FAUFDBKOSA-N |
| Popularity | 0 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 | 6.20 |
| Atomic LogP (AlogP) | 6.29 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | + | 0.9514 | 95.14% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.7379 | 73.79% |
| OATP2B1 inhibitior | - | 0.8538 | 85.38% |
| OATP1B1 inhibitior | + | 0.9339 | 93.39% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5771 | 57.71% |
| P-glycoprotein inhibitior | - | 0.6959 | 69.59% |
| P-glycoprotein substrate | - | 0.8969 | 89.69% |
| CYP3A4 substrate | + | 0.5747 | 57.47% |
| CYP2C9 substrate | - | 0.7890 | 78.90% |
| CYP2D6 substrate | - | 0.7441 | 74.41% |
| CYP3A4 inhibition | - | 0.8897 | 88.97% |
| CYP2C9 inhibition | - | 0.7774 | 77.74% |
| CYP2C19 inhibition | - | 0.7584 | 75.84% |
| CYP2D6 inhibition | - | 0.9290 | 92.90% |
| CYP1A2 inhibition | - | 0.7976 | 79.76% |
| CYP2C8 inhibition | - | 0.7068 | 70.68% |
| CYP inhibitory promiscuity | - | 0.7228 | 72.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.4684 | 46.84% |
| Eye corrosion | - | 0.9264 | 92.64% |
| Eye irritation | + | 0.5514 | 55.14% |
| Skin irritation | + | 0.6234 | 62.34% |
| Skin corrosion | - | 0.9720 | 97.20% |
| Ames mutagenesis | - | 0.7323 | 73.23% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8846 | 88.46% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6365 | 63.65% |
| skin sensitisation | + | 0.8571 | 85.71% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4743 | 47.43% |
| Acute Oral Toxicity (c) | III | 0.7530 | 75.30% |
| Estrogen receptor binding | - | 0.5423 | 54.23% |
| Androgen receptor binding | + | 0.5898 | 58.98% |
| Thyroid receptor binding | + | 0.6281 | 62.81% |
| Glucocorticoid receptor binding | - | 0.5140 | 51.40% |
| Aromatase binding | + | 0.6229 | 62.29% |
| PPAR gamma | - | 0.6403 | 64.03% |
| Honey bee toxicity | - | 0.9365 | 93.65% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 | 94.26% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.12% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.55% | 92.94% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.20% | 85.30% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.75% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.56% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139583442 |
| LOTUS | LTS0046999 |
| wikiData | Q75062609 |