Millecrone A
| Internal ID | a86fcb12-5f2d-4c7c-8e4f-bd58c17aeb50 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids |
| IUPAC Name | (3S,3aR,8aS)-8a-methyl-5-methylidene-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O/c1-10(2)12-7-9-15(4)8-5-6-11(3)14(16)13(12)15/h10,12-13H,3,5-9H2,1-2,4H3/t12-,13-,15-/m0/s1 |
| InChI Key | XWNLLHLOYWVRDK-YDHLFZDLSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 3.98 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| (3S,3aR,8aS)-8a-methyl-5-methylidene-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulen-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.9230 | 92.30% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.5267 | 52.67% |
| OATP2B1 inhibitior | - | 0.8417 | 84.17% |
| OATP1B1 inhibitior | + | 0.9343 | 93.43% |
| OATP1B3 inhibitior | - | 0.2917 | 29.17% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.9077 | 90.77% |
| P-glycoprotein inhibitior | - | 0.8574 | 85.74% |
| P-glycoprotein substrate | - | 0.9317 | 93.17% |
| CYP3A4 substrate | + | 0.5137 | 51.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8311 | 83.11% |
| CYP3A4 inhibition | - | 0.9241 | 92.41% |
| CYP2C9 inhibition | - | 0.7715 | 77.15% |
| CYP2C19 inhibition | - | 0.7201 | 72.01% |
| CYP2D6 inhibition | - | 0.9409 | 94.09% |
| CYP1A2 inhibition | - | 0.5987 | 59.87% |
| CYP2C8 inhibition | - | 0.9384 | 93.84% |
| CYP inhibitory promiscuity | - | 0.8406 | 84.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5231 | 52.31% |
| Eye corrosion | - | 0.9503 | 95.03% |
| Eye irritation | + | 0.7995 | 79.95% |
| Skin irritation | + | 0.6559 | 65.59% |
| Skin corrosion | - | 0.9656 | 96.56% |
| Ames mutagenesis | - | 0.8787 | 87.87% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5761 | 57.61% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6022 | 60.22% |
| skin sensitisation | + | 0.8123 | 81.23% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5869 | 58.69% |
| Acute Oral Toxicity (c) | III | 0.6688 | 66.88% |
| Estrogen receptor binding | - | 0.6940 | 69.40% |
| Androgen receptor binding | - | 0.4878 | 48.78% |
| Thyroid receptor binding | - | 0.7243 | 72.43% |
| Glucocorticoid receptor binding | - | 0.6450 | 64.50% |
| Aromatase binding | - | 0.7145 | 71.45% |
| PPAR gamma | - | 0.7494 | 74.94% |
| Honey bee toxicity | - | 0.8567 | 85.67% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.63% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.90% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.88% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.82% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.63% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.22% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.68% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.19% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.01% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.42% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.72% | 90.71% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.70% | 92.97% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.34% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.23% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.07% | 98.10% |
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 | 10036426 |
| LOTUS | LTS0063477 |
| wikiData | Q105343636 |