5-(9,32-Dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl)-3-methyloxolan-2-one
| Internal ID | a6ad5c40-787a-4613-aa08-2b676c1616b9 |
| Taxonomy | Organoheterocyclic compounds > Azepines |
| IUPAC Name | 5-(9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl)-3-methyloxolan-2-one |
| SMILES (Canonical) | CC1CCC23CCC(=C(C2C=C(C(CC4C(CC5(O4)CCC6(O5)C(CCC(O6)CC(=C)CCCC3=NC1)(C)O)C)O)C)C)C7CC(C(=O)O7)C |
| SMILES (Isomeric) | CC1CCC23CCC(=C(C2C=C(C(CC4C(CC5(O4)CCC6(O5)C(CCC(O6)CC(=C)CCCC3=NC1)(C)O)C)O)C)C)C7CC(C(=O)O7)C |
| InChI | InChI=1S/C42H63NO7/c1-25-9-8-10-37-40(15-11-26(2)24-43-37)16-13-32(36-21-28(4)38(45)47-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(49-35)17-18-42(50-41)39(7,46)14-12-31(19-25)48-42/h20,26,28-29,31,33-36,44,46H,1,8-19,21-24H2,2-7H3 |
| InChI Key | OAUJUGKOYSWZJH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H63NO7 |
| Molecular Weight | 694.00 g/mol |
| Exact Mass | 693.46045335 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 7.91 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 5-(9,32-Dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl)-3-methyloxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/62328bd0-862d-11ee-b9e5-996b25d299e2.jpg "2D Structure of 5-(9,32-Dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl)-3-methyloxolan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9336 | 93.36% |
| Caco-2 | - | 0.8098 | 80.98% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5700 | 57.00% |
| OATP2B1 inhibitior | - | 0.7163 | 71.63% |
| OATP1B1 inhibitior | + | 0.8452 | 84.52% |
| OATP1B3 inhibitior | + | 0.9280 | 92.80% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9612 | 96.12% |
| P-glycoprotein inhibitior | + | 0.7913 | 79.13% |
| P-glycoprotein substrate | + | 0.7303 | 73.03% |
| CYP3A4 substrate | + | 0.7399 | 73.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8664 | 86.64% |
| CYP3A4 inhibition | - | 0.9424 | 94.24% |
| CYP2C9 inhibition | - | 0.8528 | 85.28% |
| CYP2C19 inhibition | - | 0.8392 | 83.92% |
| CYP2D6 inhibition | - | 0.9309 | 93.09% |
| CYP1A2 inhibition | - | 0.8330 | 83.30% |
| CYP2C8 inhibition | + | 0.7699 | 76.99% |
| CYP inhibitory promiscuity | - | 0.9654 | 96.54% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5158 | 51.58% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9151 | 91.51% |
| Skin irritation | - | 0.6500 | 65.00% |
| Skin corrosion | - | 0.9116 | 91.16% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6867 | 68.67% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6480 | 64.80% |
| skin sensitisation | - | 0.7995 | 79.95% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6811 | 68.11% |
| Acute Oral Toxicity (c) | III | 0.4852 | 48.52% |
| Estrogen receptor binding | + | 0.6759 | 67.59% |
| Androgen receptor binding | + | 0.7441 | 74.41% |
| Thyroid receptor binding | - | 0.5377 | 53.77% |
| Glucocorticoid receptor binding | + | 0.6976 | 69.76% |
| Aromatase binding | + | 0.6634 | 66.34% |
| PPAR gamma | + | 0.6260 | 62.60% |
| Honey bee toxicity | - | 0.6796 | 67.96% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9529 | 95.29% |
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 |
|---|---|---|---|---|
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 96.18% | 86.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.71% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.67% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.53% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.28% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.05% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.05% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.09% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.83% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.35% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.25% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.09% | 94.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.55% | 96.38% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.24% | 97.05% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.76% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.44% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.77% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.32% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.82% | 92.94% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.76% | 98.46% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.12% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74000263 |
| LOTUS | LTS0243409 |
| wikiData | Q105188820 |