(+)-Muqubilone B Diol
| Internal ID | 1e20f73b-ba88-4abf-9354-34483728a6e9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | methyl (2R,3R,6R)-3,6-dihydroxy-2,6,10,14,14-pentamethyl-13,18-dioxononadecanoate |
| SMILES (Canonical) | CC(CCCC(C)(CCC(C(C)C(=O)OC)O)O)CCC(=O)C(C)(C)CCCC(=O)C |
| SMILES (Isomeric) | C[C@H]([C@@H](CC[C@@](C)(CCCC(C)CCC(=O)C(C)(C)CCCC(=O)C)O)O)C(=O)OC |
| InChI | InChI=1S/C25H46O6/c1-18(12-13-22(28)24(4,5)15-9-11-19(2)26)10-8-16-25(6,30)17-14-21(27)20(3)23(29)31-7/h18,20-21,27,30H,8-17H2,1-7H3/t18?,20-,21-,25-/m1/s1 |
| InChI Key | XKGRANJMUQHPIW-ZQYADJKOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H46O6 |
| Molecular Weight | 442.60 g/mol |
| Exact Mass | 442.32943918 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.63 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 17 |
| (+)-Muqubilone B Diol |
| methyl (2R,3R,6R)-3,6-dihydroxy-2,6,10,14,14-pentamethyl-13,18-dioxononadecanoate |
| CHEMBL565210 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9197 | 91.97% |
| Caco-2 | - | 0.5440 | 54.40% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8515 | 85.15% |
| OATP2B1 inhibitior | - | 0.7098 | 70.98% |
| OATP1B1 inhibitior | + | 0.9130 | 91.30% |
| OATP1B3 inhibitior | + | 0.9102 | 91.02% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.4543 | 45.43% |
| P-glycoprotein inhibitior | - | 0.5057 | 50.57% |
| P-glycoprotein substrate | + | 0.5234 | 52.34% |
| CYP3A4 substrate | + | 0.5951 | 59.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8669 | 86.69% |
| CYP3A4 inhibition | - | 0.8856 | 88.56% |
| CYP2C9 inhibition | - | 0.7708 | 77.08% |
| CYP2C19 inhibition | - | 0.8783 | 87.83% |
| CYP2D6 inhibition | - | 0.9623 | 96.23% |
| CYP1A2 inhibition | - | 0.7857 | 78.57% |
| CYP2C8 inhibition | - | 0.7796 | 77.96% |
| CYP inhibitory promiscuity | - | 0.9711 | 97.11% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6715 | 67.15% |
| Carcinogenicity (trinary) | Non-required | 0.7187 | 71.87% |
| Eye corrosion | - | 0.8444 | 84.44% |
| Eye irritation | - | 0.9261 | 92.61% |
| Skin irritation | - | 0.7837 | 78.37% |
| Skin corrosion | - | 0.9891 | 98.91% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7074 | 70.74% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.7349 | 73.49% |
| skin sensitisation | - | 0.6901 | 69.01% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.6414 | 64.14% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6462 | 64.62% |
| Acute Oral Toxicity (c) | III | 0.5538 | 55.38% |
| Estrogen receptor binding | - | 0.5651 | 56.51% |
| Androgen receptor binding | - | 0.5141 | 51.41% |
| Thyroid receptor binding | + | 0.6040 | 60.40% |
| Glucocorticoid receptor binding | + | 0.5998 | 59.98% |
| Aromatase binding | - | 0.6084 | 60.84% |
| PPAR gamma | - | 0.6386 | 63.86% |
| Honey bee toxicity | - | 0.8402 | 84.02% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.8933 | 89.33% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.91% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.35% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.38% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.54% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.50% | 97.29% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.37% | 83.82% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.84% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.08% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.04% | 89.34% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.99% | 85.14% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 88.44% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.98% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.04% | 94.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.55% | 95.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.18% | 89.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.91% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.77% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.53% | 96.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.78% | 98.05% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.83% | 87.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.76% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.16% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25243602 |
| LOTUS | LTS0182056 |
| wikiData | Q105329468 |