Millecrone B
| Internal ID | efa162e3-5cd7-4dd2-a099-3c4570eccd80 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids |
| IUPAC Name | (1aS,7S,7aR,7bS)-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one |
| SMILES (Canonical) | CC1CCC2=C(C(=O)CC3C(C12)C3(C)C)C |
| SMILES (Isomeric) | C[C@H]1CCC2=C(C(=O)C[C@H]3[C@@H]([C@@H]12)C3(C)C)C |
| InChI | InChI=1S/C15H22O/c1-8-5-6-10-9(2)12(16)7-11-14(13(8)10)15(11,3)4/h8,11,13-14H,5-7H2,1-4H3/t8-,11-,13-,14-/m0/s1 |
| InChI Key | FUIPJCVSKAWFTI-LDZXTUBUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H22O |
| Molecular Weight | 218.33 g/mol |
| Exact Mass | 218.167065321 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.59 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| (1aS,7S,7aR,7bS)-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa(e)azulen-3-one |
| (1As,7S,7aR,7bS)-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one |
| RefChem:158896 |
| 154632-50-5 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.8186 | 81.86% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.4522 | 45.22% |
| OATP2B1 inhibitior | - | 0.8480 | 84.80% |
| OATP1B1 inhibitior | + | 0.8963 | 89.63% |
| OATP1B3 inhibitior | + | 0.9566 | 95.66% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8875 | 88.75% |
| P-glycoprotein inhibitior | - | 0.8403 | 84.03% |
| P-glycoprotein substrate | - | 0.9041 | 90.41% |
| CYP3A4 substrate | + | 0.5691 | 56.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8716 | 87.16% |
| CYP3A4 inhibition | - | 0.9267 | 92.67% |
| CYP2C9 inhibition | - | 0.8176 | 81.76% |
| CYP2C19 inhibition | - | 0.7529 | 75.29% |
| CYP2D6 inhibition | - | 0.9328 | 93.28% |
| CYP1A2 inhibition | - | 0.6274 | 62.74% |
| CYP2C8 inhibition | - | 0.9098 | 90.98% |
| CYP inhibitory promiscuity | - | 0.8560 | 85.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.4909 | 49.09% |
| Eye corrosion | - | 0.9673 | 96.73% |
| Eye irritation | + | 0.7317 | 73.17% |
| Skin irritation | + | 0.7307 | 73.07% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4407 | 44.07% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6522 | 65.22% |
| skin sensitisation | + | 0.7886 | 78.86% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6090 | 60.90% |
| Acute Oral Toxicity (c) | III | 0.7201 | 72.01% |
| Estrogen receptor binding | - | 0.5468 | 54.68% |
| Androgen receptor binding | + | 0.6755 | 67.55% |
| Thyroid receptor binding | - | 0.7138 | 71.38% |
| Glucocorticoid receptor binding | - | 0.6459 | 64.59% |
| Aromatase binding | - | 0.8519 | 85.19% |
| PPAR gamma | - | 0.6770 | 67.70% |
| Honey bee toxicity | - | 0.7977 | 79.77% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9376 | 93.76% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.90% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.69% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.40% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.39% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.85% | 96.43% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.80% | 86.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.10% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.96% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.75% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.27% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.20% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.93% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.22% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.15% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23427731 |
| LOTUS | LTS0034658 |
| wikiData | Q105001742 |