14-Hydroxy-6,11,11,18,19-pentamethyl-25-methylidene-3,10,12,28-tetraoxaoctacyclo[20.5.2.01,19.02,4.05,18.06,15.09,14.022,27]nonacosan-29-one
| Internal ID | 903dfd8c-a617-43b2-8bcf-4ff9d206ba55 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | 14-hydroxy-6,11,11,18,19-pentamethyl-25-methylidene-3,10,12,28-tetraoxaoctacyclo[20.5.2.01,19.02,4.05,18.06,15.09,14.022,27]nonacosan-29-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H44O6/c1-17-7-12-29-14-13-28(6)27(5)11-8-18-26(4,10-9-20-30(18,33)16-34-25(2,3)36-20)22(27)21-23(35-21)31(28,19(29)15-17)37-24(29)32/h18-23,33H,1,7-16H2,2-6H3 |
| InChI Key | MUKGMGIRLLFCSI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H44O6 |
| Molecular Weight | 512.70 g/mol |
| Exact Mass | 512.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 77.50 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.92 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 14-Hydroxy-6,11,11,18,19-pentamethyl-25-methylidene-3,10,12,28-tetraoxaoctacyclo[20.5.2.01,19.02,4.05,18.06,15.09,14.022,27]nonacosan-29-one](https://plantaedb.com/storage/docs/compounds/2023/11/c6f255b0-81d7-11ee-827c-154f9201e7b3.jpg "2D Structure of 14-Hydroxy-6,11,11,18,19-pentamethyl-25-methylidene-3,10,12,28-tetraoxaoctacyclo[20.5.2.01,19.02,4.05,18.06,15.09,14.022,27]nonacosan-29-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9782 | 97.82% |
| Caco-2 | - | 0.6593 | 65.93% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7684 | 76.84% |
| OATP2B1 inhibitior | - | 0.7104 | 71.04% |
| OATP1B1 inhibitior | + | 0.8377 | 83.77% |
| OATP1B3 inhibitior | + | 0.9167 | 91.67% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9189 | 91.89% |
| P-glycoprotein inhibitior | - | 0.4598 | 45.98% |
| P-glycoprotein substrate | + | 0.5524 | 55.24% |
| CYP3A4 substrate | + | 0.7221 | 72.21% |
| CYP2C9 substrate | - | 0.7850 | 78.50% |
| CYP2D6 substrate | - | 0.8457 | 84.57% |
| CYP3A4 inhibition | - | 0.6810 | 68.10% |
| CYP2C9 inhibition | - | 0.7011 | 70.11% |
| CYP2C19 inhibition | - | 0.8008 | 80.08% |
| CYP2D6 inhibition | - | 0.9332 | 93.32% |
| CYP1A2 inhibition | - | 0.7376 | 73.76% |
| CYP2C8 inhibition | + | 0.5766 | 57.66% |
| CYP inhibitory promiscuity | - | 0.9590 | 95.90% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5834 | 58.34% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9121 | 91.21% |
| Skin irritation | + | 0.4926 | 49.26% |
| Skin corrosion | - | 0.9242 | 92.42% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6499 | 64.99% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5232 | 52.32% |
| skin sensitisation | - | 0.8128 | 81.28% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.8636 | 86.36% |
| Acute Oral Toxicity (c) | III | 0.4488 | 44.88% |
| Estrogen receptor binding | + | 0.6705 | 67.05% |
| Androgen receptor binding | + | 0.7711 | 77.11% |
| Thyroid receptor binding | + | 0.5542 | 55.42% |
| Glucocorticoid receptor binding | + | 0.7478 | 74.78% |
| Aromatase binding | + | 0.7756 | 77.56% |
| PPAR gamma | + | 0.6142 | 61.42% |
| Honey bee toxicity | - | 0.7477 | 74.77% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9886 | 98.86% |
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 | 95.34% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.80% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.55% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 91.68% | 93.04% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.91% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.85% | 82.69% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 89.63% | 95.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.34% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.19% | 97.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.77% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.76% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.71% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.98% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.72% | 97.14% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.38% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.22% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.84% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.53% | 92.94% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.52% | 85.30% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.30% | 93.03% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.06% | 96.43% |
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 | 162885779 |
| LOTUS | LTS0125381 |
| wikiData | Q105172482 |