macrophynin E
| Internal ID | 09695358-bf2a-4146-9f9f-ffb4cf09d89a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (4bS,8S,8aR,9R)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,9-diol |
| SMILES (Canonical) | CC(C)C1=C(C2=C(C=C1)C3(CCCC(C3C(C2)O)(C)CO)C)O |
| SMILES (Isomeric) | CC(C)C1=C(C2=C(C=C1)[C@]3(CCC[C@]([C@@H]3[C@@H](C2)O)(C)CO)C)O |
| InChI | InChI=1S/C20H30O3/c1-12(2)13-6-7-15-14(17(13)23)10-16(22)18-19(3,11-21)8-5-9-20(15,18)4/h6-7,12,16,18,21-23H,5,8-11H2,1-4H3/t16-,18+,19-,20-/m1/s1 |
| InChI Key | COPQDCGDRVTCTF-GSEOLPGOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.49 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| CHEMBL1097039 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6677 | 66.77% |
| Blood Brain Barrier | + | 0.5885 | 58.85% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8467 | 84.67% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.7180 | 71.80% |
| OATP1B3 inhibitior | + | 0.7979 | 79.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8542 | 85.42% |
| BSEP inhibitior | - | 0.7037 | 70.37% |
| P-glycoprotein inhibitior | - | 0.9128 | 91.28% |
| P-glycoprotein substrate | + | 0.5267 | 52.67% |
| CYP3A4 substrate | + | 0.5955 | 59.55% |
| CYP2C9 substrate | - | 0.5312 | 53.12% |
| CYP2D6 substrate | + | 0.3921 | 39.21% |
| CYP3A4 inhibition | - | 0.5159 | 51.59% |
| CYP2C9 inhibition | - | 0.8682 | 86.82% |
| CYP2C19 inhibition | - | 0.8626 | 86.26% |
| CYP2D6 inhibition | - | 0.9569 | 95.69% |
| CYP1A2 inhibition | + | 0.6651 | 66.51% |
| CYP2C8 inhibition | - | 0.6619 | 66.19% |
| CYP inhibitory promiscuity | - | 0.7507 | 75.07% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.7014 | 70.14% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9697 | 96.97% |
| Skin irritation | - | 0.7498 | 74.98% |
| Skin corrosion | - | 0.9721 | 97.21% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4740 | 47.40% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7799 | 77.99% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.9463 | 94.63% |
| Acute Oral Toxicity (c) | III | 0.7052 | 70.52% |
| Estrogen receptor binding | + | 0.5765 | 57.65% |
| Androgen receptor binding | - | 0.5432 | 54.32% |
| Thyroid receptor binding | + | 0.7062 | 70.62% |
| Glucocorticoid receptor binding | + | 0.6880 | 68.80% |
| Aromatase binding | + | 0.6124 | 61.24% |
| PPAR gamma | + | 0.7025 | 70.25% |
| Honey bee toxicity | - | 0.8375 | 83.75% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9861 | 98.61% |
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 | 98.87% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.18% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.45% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.81% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.28% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.74% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.99% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.57% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.65% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.73% | 99.15% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 84.18% | 96.37% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.81% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.67% | 93.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.42% | 90.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.72% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.62% | 97.93% |
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 | 46887227 |
| LOTUS | LTS0163653 |
| wikiData | Q104967211 |