litophynin I monoacetate
| Internal ID | 34fd919c-19d7-4c4e-b3a1-8b97050bae46 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids |
| IUPAC Name | [(1S,2S,4R,6S,7S,8S,9R,12R,13S)-4-acetyloxy-12,13-dihydroxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H42O7/c1-8-9-21(29)33-26(7)11-10-20(28)25(6,30)13-19-22-15(4)18(31-16(5)27)12-17(14(2)3)23(22)24(26)32-19/h14,17-20,22-24,28,30H,4,8-13H2,1-3,5-7H3/t17-,18+,19-,20+,22-,23-,24-,25-,26+/m0/s1 |
| InChI Key | ZZOJRFUKZARLLA-JEOUCXQUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H42O7 |
| Molecular Weight | 466.60 g/mol |
| Exact Mass | 466.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.55 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| CHEMBL471680 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9808 | 98.08% |
| Caco-2 | - | 0.6505 | 65.05% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7469 | 74.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8362 | 83.62% |
| OATP1B3 inhibitior | + | 0.8396 | 83.96% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8235 | 82.35% |
| P-glycoprotein inhibitior | + | 0.6198 | 61.98% |
| P-glycoprotein substrate | + | 0.6233 | 62.33% |
| CYP3A4 substrate | + | 0.6929 | 69.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8597 | 85.97% |
| CYP3A4 inhibition | + | 0.8193 | 81.93% |
| CYP2C9 inhibition | + | 0.5099 | 50.99% |
| CYP2C19 inhibition | - | 0.5140 | 51.40% |
| CYP2D6 inhibition | - | 0.9265 | 92.65% |
| CYP1A2 inhibition | - | 0.6125 | 61.25% |
| CYP2C8 inhibition | + | 0.5171 | 51.71% |
| CYP inhibitory promiscuity | - | 0.8696 | 86.96% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6086 | 60.86% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9143 | 91.43% |
| Skin irritation | + | 0.5767 | 57.67% |
| Skin corrosion | - | 0.9194 | 91.94% |
| Ames mutagenesis | - | 0.7270 | 72.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4396 | 43.96% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5149 | 51.49% |
| skin sensitisation | - | 0.8189 | 81.89% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5569 | 55.69% |
| Acute Oral Toxicity (c) | III | 0.3011 | 30.11% |
| Estrogen receptor binding | + | 0.7752 | 77.52% |
| Androgen receptor binding | + | 0.6290 | 62.90% |
| Thyroid receptor binding | + | 0.5902 | 59.02% |
| Glucocorticoid receptor binding | + | 0.7478 | 74.78% |
| Aromatase binding | + | 0.7335 | 73.35% |
| PPAR gamma | + | 0.5560 | 55.60% |
| Honey bee toxicity | - | 0.7823 | 78.23% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5855 | 58.55% |
| Fish aquatic toxicity | + | 0.9969 | 99.69% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.19% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.17% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.73% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.21% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.03% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.60% | 96.61% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 93.96% | 82.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.13% | 95.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.62% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.44% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.02% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.83% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.79% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.98% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.83% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.21% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.41% | 98.59% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.95% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.63% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.94% | 95.50% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 83.72% | 99.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.01% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.87% | 89.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.60% | 97.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.29% | 94.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.17% | 98.03% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.13% | 97.28% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.13% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.47% | 95.89% |
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 | 44559750 |
| LOTUS | LTS0197716 |
| wikiData | Q104403125 |