palmonine A
| Internal ID | fb80f81b-52b4-4437-85c7-3f7aaa7ba532 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids |
| IUPAC Name | [(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-13-hydroxy-12-methoxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H42O7/c1-14(2)17-9-11-24(6,31-15(3)26)21-18-13-23(5,28)19(29-8)10-12-25(7,32-16(4)27)22(30-18)20(17)21/h14,17-22,28H,9-13H2,1-8H3/t17-,18-,19+,20-,21-,22-,23+,24-,25-/m1/s1 |
| InChI Key | BUELVYILCKREMF-GOKMBTTKSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C25H42O7 |
| Molecular Weight | 454.60 g/mol |
| Exact Mass | 454.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.65 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| CHEMBL469439 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9722 | 97.22% |
| Caco-2 | - | 0.6082 | 60.82% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7667 | 76.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9034 | 90.34% |
| OATP1B3 inhibitior | + | 0.8725 | 87.25% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7821 | 78.21% |
| BSEP inhibitior | + | 0.7388 | 73.88% |
| P-glycoprotein inhibitior | + | 0.6009 | 60.09% |
| P-glycoprotein substrate | - | 0.6809 | 68.09% |
| CYP3A4 substrate | + | 0.6693 | 66.93% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.8522 | 85.22% |
| CYP3A4 inhibition | - | 0.6128 | 61.28% |
| CYP2C9 inhibition | - | 0.7304 | 73.04% |
| CYP2C19 inhibition | - | 0.7227 | 72.27% |
| CYP2D6 inhibition | - | 0.9678 | 96.78% |
| CYP1A2 inhibition | - | 0.6550 | 65.50% |
| CYP2C8 inhibition | - | 0.6667 | 66.67% |
| CYP inhibitory promiscuity | - | 0.9827 | 98.27% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6435 | 64.35% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9105 | 91.05% |
| Skin irritation | - | 0.5627 | 56.27% |
| Skin corrosion | - | 0.8701 | 87.01% |
| Ames mutagenesis | - | 0.6070 | 60.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5153 | 51.53% |
| skin sensitisation | - | 0.8679 | 86.79% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.7868 | 78.68% |
| Acute Oral Toxicity (c) | II | 0.3100 | 31.00% |
| Estrogen receptor binding | + | 0.8504 | 85.04% |
| Androgen receptor binding | + | 0.6515 | 65.15% |
| Thyroid receptor binding | + | 0.6174 | 61.74% |
| Glucocorticoid receptor binding | + | 0.7307 | 73.07% |
| Aromatase binding | + | 0.7003 | 70.03% |
| PPAR gamma | + | 0.6010 | 60.10% |
| Honey bee toxicity | - | 0.7467 | 74.67% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5955 | 59.55% |
| Fish aquatic toxicity | + | 0.9263 | 92.63% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.38% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.76% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.88% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.70% | 97.25% |
| CHEMBL204 | P00734 | Thrombin | 91.60% | 96.01% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.27% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.95% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.21% | 96.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.71% | 97.14% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.61% | 91.24% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.29% | 89.05% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.87% | 89.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.65% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.78% | 97.09% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.99% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.51% | 89.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.12% | 97.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.63% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.45% | 93.04% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.14% | 96.61% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.99% | 95.89% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.84% | 82.50% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.80% | 94.80% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.48% | 96.77% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.20% | 97.28% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44559762 |
| LOTUS | LTS0134558 |
| wikiData | Q104946052 |