9-hydroxy-5-(1H-indol-3-ylmethyl)-7,8,14,16-tetramethyl-22-oxa-4,21-diazapentacyclo[16.2.1.15,8.02,6.02,10]docosa-1(20),11,15,18-tetraene-3,17-dione
| Internal ID | 5ed2bef1-f163-40d0-962a-6c07abc96104 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | 9-hydroxy-5-(1H-indol-3-ylmethyl)-7,8,14,16-tetramethyl-22-oxa-4,21-diazapentacyclo[16.2.1.15,8.02,6.02,10]docosa-1(20),11,15,18-tetraene-3,17-dione |
| SMILES (Canonical) | CC1CC=CC2C(C3(C(C4C2(C5=CC=C(N5)C(=O)C(=C1)C)C(=O)NC4(O3)CC6=CNC7=CC=CC=C76)C)C)O |
| SMILES (Isomeric) | CC1CC=CC2C(C3(C(C4C2(C5=CC=C(N5)C(=O)C(=C1)C)C(=O)NC4(O3)CC6=CNC7=CC=CC=C76)C)C)O |
| InChI | InChI=1S/C32H35N3O4/c1-17-8-7-10-22-28(37)30(4)19(3)27-31(39-30,15-20-16-33-23-11-6-5-9-21(20)23)35-29(38)32(22,27)25-13-12-24(34-25)26(36)18(2)14-17/h5-7,9-14,16-17,19,22,27-28,33-34,37H,8,15H2,1-4H3,(H,35,38) |
| InChI Key | GAMLBHMRIRKCAU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H35N3O4 |
| Molecular Weight | 525.60 g/mol |
| Exact Mass | 525.26275661 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.56 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 9-hydroxy-5-(1H-indol-3-ylmethyl)-7,8,14,16-tetramethyl-22-oxa-4,21-diazapentacyclo[16.2.1.15,8.02,6.02,10]docosa-1(20),11,15,18-tetraene-3,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/539b2210-7ef3-11ee-9599-49415ed2e893.jpg "2D Structure of 9-hydroxy-5-(1H-indol-3-ylmethyl)-7,8,14,16-tetramethyl-22-oxa-4,21-diazapentacyclo[16.2.1.15,8.02,6.02,10]docosa-1(20),11,15,18-tetraene-3,17-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9476 | 94.76% |
| Caco-2 | - | 0.8211 | 82.11% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Plasma membrane | 0.5759 | 57.59% |
| OATP2B1 inhibitior | - | 0.7169 | 71.69% |
| OATP1B1 inhibitior | + | 0.8485 | 84.85% |
| OATP1B3 inhibitior | + | 0.9328 | 93.28% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9904 | 99.04% |
| P-glycoprotein inhibitior | + | 0.7444 | 74.44% |
| P-glycoprotein substrate | + | 0.7055 | 70.55% |
| CYP3A4 substrate | + | 0.7126 | 71.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.7622 | 76.22% |
| CYP2C9 inhibition | - | 0.7473 | 74.73% |
| CYP2C19 inhibition | - | 0.7413 | 74.13% |
| CYP2D6 inhibition | - | 0.9258 | 92.58% |
| CYP1A2 inhibition | - | 0.8580 | 85.80% |
| CYP2C8 inhibition | + | 0.6455 | 64.55% |
| CYP inhibitory promiscuity | + | 0.7563 | 75.63% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4519 | 45.19% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9476 | 94.76% |
| Skin irritation | - | 0.7737 | 77.37% |
| Skin corrosion | - | 0.9304 | 93.04% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5368 | 53.68% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8465 | 84.65% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.4937 | 49.37% |
| Acute Oral Toxicity (c) | II | 0.3857 | 38.57% |
| Estrogen receptor binding | + | 0.7538 | 75.38% |
| Androgen receptor binding | + | 0.6790 | 67.90% |
| Thyroid receptor binding | + | 0.6215 | 62.15% |
| Glucocorticoid receptor binding | + | 0.7976 | 79.76% |
| Aromatase binding | + | 0.6428 | 64.28% |
| PPAR gamma | + | 0.7312 | 73.12% |
| Honey bee toxicity | - | 0.6713 | 67.13% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8179 | 81.79% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 99.50% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.83% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.36% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.17% | 98.95% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 95.97% | 88.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.94% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.68% | 93.99% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 95.64% | 95.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.59% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.16% | 89.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 93.39% | 95.92% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.38% | 90.08% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.27% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.42% | 97.25% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.21% | 98.59% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.93% | 97.09% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.43% | 96.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 85.42% | 96.39% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.50% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.37% | 100.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 81.99% | 85.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.43% | 86.33% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 80.98% | 89.44% |
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 | 162877406 |
| LOTUS | LTS0261883 |
| wikiData | Q104166951 |