6'-But-2-en-2-yl-4',21,24-trihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
| Internal ID | 88bc2d38-a3a1-4987-9c0a-18d56271e169 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins |
| IUPAC Name | 6'-but-2-en-2-yl-4',21,24-trihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one |
| SMILES (Canonical) | CC=C(C)C1C(C(CC2(O1)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)O)C |
| SMILES (Isomeric) | CC=C(C)C1C(C(CC2(O1)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)O)C |
| InChI | InChI=1S/C34H48O8/c1-7-21(4)30-23(6)28(35)17-33(42-30)16-26-15-25(41-33)12-11-20(3)13-19(2)9-8-10-24-18-39-31-29(36)22(5)14-27(32(37)40-26)34(24,31)38/h7-11,14,19,23,25-31,35-36,38H,12-13,15-18H2,1-6H3 |
| InChI Key | WDWFRIMNWVDXGF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H48O8 |
| Molecular Weight | 584.70 g/mol |
| Exact Mass | 584.33491849 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 4.45 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 6'-But-2-en-2-yl-4',21,24-trihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/a830ad00-8710-11ee-8ef0-bd3967b9c647.jpg "2D Structure of 6'-But-2-en-2-yl-4',21,24-trihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9758 | 97.58% |
| Caco-2 | - | 0.8214 | 82.14% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7737 | 77.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8336 | 83.36% |
| OATP1B3 inhibitior | + | 0.9587 | 95.87% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8799 | 87.99% |
| P-glycoprotein inhibitior | + | 0.8173 | 81.73% |
| P-glycoprotein substrate | + | 0.8619 | 86.19% |
| CYP3A4 substrate | + | 0.7167 | 71.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8857 | 88.57% |
| CYP3A4 inhibition | - | 0.9123 | 91.23% |
| CYP2C9 inhibition | - | 0.9413 | 94.13% |
| CYP2C19 inhibition | - | 0.9400 | 94.00% |
| CYP2D6 inhibition | - | 0.9323 | 93.23% |
| CYP1A2 inhibition | - | 0.9169 | 91.69% |
| CYP2C8 inhibition | + | 0.7181 | 71.81% |
| CYP inhibitory promiscuity | - | 0.9254 | 92.54% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4853 | 48.53% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9368 | 93.68% |
| Skin irritation | + | 0.5126 | 51.26% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6545 | 65.45% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8696 | 86.96% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6459 | 64.59% |
| Acute Oral Toxicity (c) | I | 0.4463 | 44.63% |
| Estrogen receptor binding | + | 0.7718 | 77.18% |
| Androgen receptor binding | + | 0.7980 | 79.80% |
| Thyroid receptor binding | - | 0.5117 | 51.17% |
| Glucocorticoid receptor binding | + | 0.7814 | 78.14% |
| Aromatase binding | + | 0.6110 | 61.10% |
| PPAR gamma | + | 0.6381 | 63.81% |
| Honey bee toxicity | + | 0.7911 | 79.11% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9729 | 97.29% |
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 | 95.39% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.24% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.76% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.91% | 89.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 90.70% | 97.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.51% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.99% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.45% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.47% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.80% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.78% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.66% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.61% | 86.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.48% | 96.43% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.74% | 96.77% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.53% | 97.21% |
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 | 78409880 |
| LOTUS | LTS0196320 |
| wikiData | Q104200135 |