Conoideocin A
| Internal ID | ce1b492e-18e9-43d9-ba3d-5e79869097db |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-[(1R,4aR,5S,6S,8aR)-6-(2-hydroxy-3-methylbutanoyl)oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid |
| SMILES (Canonical) | CC(C)C(C(=O)OC1CCC2(C(C1(C)CCC=C(C)C)CCC(=C)C2CC(=O)O)C)O |
| SMILES (Isomeric) | CC(C)C(C(=O)O[C@H]1CC[C@]2([C@H]([C@]1(C)CCC=C(C)C)CCC(=C)[C@H]2CC(=O)O)C)O |
| InChI | InChI=1S/C26H42O5/c1-16(2)9-8-13-26(7)20-11-10-18(5)19(15-22(27)28)25(20,6)14-12-21(26)31-24(30)23(29)17(3)4/h9,17,19-21,23,29H,5,8,10-15H2,1-4,6-7H3,(H,27,28)/t19-,20-,21+,23?,25-,26+/m1/s1 |
| InChI Key | LNOXABRKXZUJQU-YRRRMRBKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H42O5 |
| Molecular Weight | 434.60 g/mol |
| Exact Mass | 434.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.53 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| 2-[(1R,4aR,5S,6S,8aR)-6-(2-hydroxy-3-methylbutanoyl)oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid |
| 2-((1R,4aR,5S,6S,8aR)-6-(2-hydroxy-3-methylbutanoyl)oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)acetic acid |
| RefChem:127783 |
| CHEBI:211720 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | + | 0.5497 | 54.97% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8123 | 81.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8196 | 81.96% |
| OATP1B3 inhibitior | + | 0.7946 | 79.46% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8854 | 88.54% |
| P-glycoprotein inhibitior | - | 0.4661 | 46.61% |
| P-glycoprotein substrate | - | 0.6662 | 66.62% |
| CYP3A4 substrate | + | 0.6694 | 66.94% |
| CYP2C9 substrate | - | 0.8262 | 82.62% |
| CYP2D6 substrate | - | 0.8642 | 86.42% |
| CYP3A4 inhibition | - | 0.5754 | 57.54% |
| CYP2C9 inhibition | - | 0.8898 | 88.98% |
| CYP2C19 inhibition | - | 0.8993 | 89.93% |
| CYP2D6 inhibition | - | 0.9345 | 93.45% |
| CYP1A2 inhibition | - | 0.9315 | 93.15% |
| CYP2C8 inhibition | - | 0.6262 | 62.62% |
| CYP inhibitory promiscuity | - | 0.9323 | 93.23% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Non-required | 0.7267 | 72.67% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9016 | 90.16% |
| Skin irritation | + | 0.5653 | 56.53% |
| Skin corrosion | - | 0.9627 | 96.27% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4135 | 41.35% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5885 | 58.85% |
| skin sensitisation | - | 0.5835 | 58.35% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6246 | 62.46% |
| Acute Oral Toxicity (c) | III | 0.6374 | 63.74% |
| Estrogen receptor binding | + | 0.7771 | 77.71% |
| Androgen receptor binding | + | 0.6181 | 61.81% |
| Thyroid receptor binding | + | 0.6238 | 62.38% |
| Glucocorticoid receptor binding | + | 0.7738 | 77.38% |
| Aromatase binding | + | 0.7358 | 73.58% |
| PPAR gamma | + | 0.5875 | 58.75% |
| Honey bee toxicity | - | 0.7973 | 79.73% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.38% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.72% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.83% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.25% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.20% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 87.52% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.35% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.05% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.47% | 89.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.36% | 94.08% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.28% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.72% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.03% | 92.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.95% | 96.47% |
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 | 139590327 |
| LOTUS | LTS0214268 |
| wikiData | Q105154426 |