(6E)-neomanoalide
| Internal ID | befc5eb1-d48c-470b-a9b1-d27803ae5fb2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (2R)-3-(hydroxymethyl)-2-[(2E,6E)-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H38O4/c1-18(10-12-22-19(2)8-6-14-25(22,3)4)7-5-9-20(16-26)11-13-23-21(17-27)15-24(28)29-23/h7,11,15,23,26-27H,5-6,8-10,12-14,16-17H2,1-4H3/b18-7+,20-11+/t23-/m1/s1 |
| InChI Key | VOZHIXNCTBMKNV-KXUMGZKHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C25H38O4 |
| Molecular Weight | 402.60 g/mol |
| Exact Mass | 402.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 5.17 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| CHEBI:67740 |
| Q27136215 |
| (2R)-3-(hydroxymethyl)-2-[(2E,6E)-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]-2H-furan-5-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9467 | 94.67% |
| Caco-2 | - | 0.5160 | 51.60% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8498 | 84.98% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.7589 | 75.89% |
| OATP1B3 inhibitior | + | 0.9129 | 91.29% |
| MATE1 inhibitior | - | 0.8812 | 88.12% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9235 | 92.35% |
| P-glycoprotein inhibitior | - | 0.4365 | 43.65% |
| P-glycoprotein substrate | - | 0.6142 | 61.42% |
| CYP3A4 substrate | + | 0.6661 | 66.61% |
| CYP2C9 substrate | - | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.9087 | 90.87% |
| CYP3A4 inhibition | - | 0.7897 | 78.97% |
| CYP2C9 inhibition | - | 0.8299 | 82.99% |
| CYP2C19 inhibition | - | 0.8573 | 85.73% |
| CYP2D6 inhibition | - | 0.9322 | 93.22% |
| CYP1A2 inhibition | - | 0.8360 | 83.60% |
| CYP2C8 inhibition | - | 0.6120 | 61.20% |
| CYP inhibitory promiscuity | - | 0.8537 | 85.37% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9428 | 94.28% |
| Carcinogenicity (trinary) | Non-required | 0.5683 | 56.83% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9073 | 90.73% |
| Skin irritation | - | 0.6581 | 65.81% |
| Skin corrosion | - | 0.9605 | 96.05% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6759 | 67.59% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8324 | 83.24% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6354 | 63.54% |
| Acute Oral Toxicity (c) | III | 0.5580 | 55.80% |
| Estrogen receptor binding | + | 0.7077 | 70.77% |
| Androgen receptor binding | + | 0.6199 | 61.99% |
| Thyroid receptor binding | + | 0.6457 | 64.57% |
| Glucocorticoid receptor binding | + | 0.6626 | 66.26% |
| Aromatase binding | + | 0.5767 | 57.67% |
| PPAR gamma | + | 0.7435 | 74.35% |
| Honey bee toxicity | - | 0.7786 | 77.86% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9721 | 97.21% |
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 | 98.62% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.16% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.04% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.77% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.79% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.90% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.70% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.41% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.35% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.13% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.06% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.19% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.19% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.76% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.97% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.42% | 92.62% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.82% | 96.25% |
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 | 10318950 |
| LOTUS | LTS0228657 |
| wikiData | Q27136215 |