(3R,7R,10S,11E,13R,16R,19Z)-10-ethenyl-2,3,7,10,13,16,20,21-octamethyl-6,17-dimethylidenedocosa-1,11,19-triene
| Internal ID | 8032fd3a-e295-4e06-a392-fb2f4be24c43 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3R,7R,10S,11E,13R,16R,19Z)-10-ethenyl-2,3,7,10,13,16,20,21-octamethyl-6,17-dimethylidenedocosa-1,11,19-triene |
| SMILES (Canonical) | CC(C)C(=CCC(=C)C(C)CCC(C)C=CC(C)(CCC(C)C(=C)CCC(C)C(=C)C)C=C)C |
| SMILES (Isomeric) | C[C@H](CC[C@@H](C)C(=C)C/C=C(/C)\C(C)C)/C=C/[C@@](C)(CC[C@@H](C)C(=C)CC[C@@H](C)C(=C)C)C=C |
| InChI | InChI=1S/C34H58/c1-14-34(13,24-22-33(12)32(11)20-18-29(8)26(4)5)23-21-27(6)15-16-30(9)31(10)19-17-28(7)25(2)3/h14,17,21,23,25,27,29-30,33H,1,4,10-11,15-16,18-20,22,24H2,2-3,5-9,12-13H3/b23-21+,28-17-/t27-,29-,30-,33-,34+/m1/s1 |
| InChI Key | ZYBDFTCDDVBEBH-DWGLLFKBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H58 |
| Molecular Weight | 466.80 g/mol |
| Exact Mass | 466.453851850 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 14.00 |
| Atomic LogP (AlogP) | 11.30 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9814 | 98.14% |
| Caco-2 | - | 0.6573 | 65.73% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Nucleus | 0.4694 | 46.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8980 | 89.80% |
| OATP1B3 inhibitior | + | 0.9113 | 91.13% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9291 | 92.91% |
| P-glycoprotein inhibitior | + | 0.7656 | 76.56% |
| P-glycoprotein substrate | - | 0.6683 | 66.83% |
| CYP3A4 substrate | + | 0.5642 | 56.42% |
| CYP2C9 substrate | - | 0.7980 | 79.80% |
| CYP2D6 substrate | - | 0.7751 | 77.51% |
| CYP3A4 inhibition | - | 0.9355 | 93.55% |
| CYP2C9 inhibition | - | 0.8476 | 84.76% |
| CYP2C19 inhibition | - | 0.8622 | 86.22% |
| CYP2D6 inhibition | - | 0.9461 | 94.61% |
| CYP1A2 inhibition | - | 0.7690 | 76.90% |
| CYP2C8 inhibition | - | 0.7085 | 70.85% |
| CYP inhibitory promiscuity | - | 0.7550 | 75.50% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Warning | 0.4987 | 49.87% |
| Eye corrosion | + | 0.5684 | 56.84% |
| Eye irritation | - | 0.9220 | 92.20% |
| Skin irritation | + | 0.7814 | 78.14% |
| Skin corrosion | - | 0.9892 | 98.92% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8859 | 88.59% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | + | 0.9108 | 91.08% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.4940 | 49.40% |
| Acute Oral Toxicity (c) | III | 0.8595 | 85.95% |
| Estrogen receptor binding | + | 0.7237 | 72.37% |
| Androgen receptor binding | - | 0.5486 | 54.86% |
| Thyroid receptor binding | + | 0.6166 | 61.66% |
| Glucocorticoid receptor binding | + | 0.6950 | 69.50% |
| Aromatase binding | + | 0.5822 | 58.22% |
| PPAR gamma | + | 0.6275 | 62.75% |
| Honey bee toxicity | - | 0.7454 | 74.54% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9959 | 99.59% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.39% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.01% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.47% | 98.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 92.34% | 87.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.52% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.64% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.82% | 91.11% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.30% | 96.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.68% | 94.45% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 80.46% | 87.16% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.05% | 98.75% |
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 | 163018720 |
| LOTUS | LTS0250847 |
| wikiData | Q105385973 |