(1Z,4S,5R,14R,16R,19Z)-14-hydroxy-5-(hydroxymethyl)-6,6,21,21-tetramethyl-3,7,18,23-tetrazaoctacyclo[16.13.0.03,16.04,7.04,14.08,13.022,30.024,29]hentriaconta-1(31),8,10,12,19,22(30),24,26,28-nonaene-2,17-dione
| Internal ID | 56b22138-44a5-43dd-a558-8b0a2e233e65 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1Z,4S,5R,14R,16R,19Z)-14-hydroxy-5-(hydroxymethyl)-6,6,21,21-tetramethyl-3,7,18,23-tetrazaoctacyclo[16.13.0.03,16.04,7.04,14.08,13.022,30.024,29]hentriaconta-1(31),8,10,12,19,22(30),24,26,28-nonaene-2,17-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H32N4O4/c1-29(2)13-14-34-23(15-19-18-9-5-7-11-21(18)33-26(19)29)28(39)35-24(27(34)38)16-31(40)20-10-6-8-12-22(20)36-30(3,4)25(17-37)32(31,35)36/h5-15,24-25,33,37,40H,16-17H2,1-4H3/b14-13-,23-15-/t24-,25-,31-,32-/m1/s1 |
| InChI Key | WIGFDUMLKCCHPE-LSEBUNNZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H32N4O4 |
| Molecular Weight | 536.60 g/mol |
| Exact Mass | 536.24235551 g/mol |
| Topological Polar Surface Area (TPSA) | 100.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.56 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1Z,4S,5R,14R,16R,19Z)-14-hydroxy-5-(hydroxymethyl)-6,6,21,21-tetramethyl-3,7,18,23-tetrazaoctacyclo[16.13.0.03,16.04,7.04,14.08,13.022,30.024,29]hentriaconta-1(31),8,10,12,19,22(30),24,26,28-nonaene-2,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/287a9860-856e-11ee-abea-057cbdeac039.jpg "2D Structure of (1Z,4S,5R,14R,16R,19Z)-14-hydroxy-5-(hydroxymethyl)-6,6,21,21-tetramethyl-3,7,18,23-tetrazaoctacyclo[16.13.0.03,16.04,7.04,14.08,13.022,30.024,29]hentriaconta-1(31),8,10,12,19,22(30),24,26,28-nonaene-2,17-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9705 | 97.05% |
| Caco-2 | - | 0.7281 | 72.81% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6282 | 62.82% |
| OATP2B1 inhibitior | - | 0.5700 | 57.00% |
| OATP1B1 inhibitior | + | 0.8351 | 83.51% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8149 | 81.49% |
| BSEP inhibitior | + | 0.9967 | 99.67% |
| P-glycoprotein inhibitior | + | 0.8362 | 83.62% |
| P-glycoprotein substrate | + | 0.6784 | 67.84% |
| CYP3A4 substrate | + | 0.7061 | 70.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8640 | 86.40% |
| CYP3A4 inhibition | - | 0.7738 | 77.38% |
| CYP2C9 inhibition | - | 0.6565 | 65.65% |
| CYP2C19 inhibition | - | 0.7059 | 70.59% |
| CYP2D6 inhibition | - | 0.8918 | 89.18% |
| CYP1A2 inhibition | - | 0.7215 | 72.15% |
| CYP2C8 inhibition | + | 0.5492 | 54.92% |
| CYP inhibitory promiscuity | - | 0.6399 | 63.99% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5647 | 56.47% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.9214 | 92.14% |
| Skin irritation | - | 0.7735 | 77.35% |
| Skin corrosion | - | 0.9252 | 92.52% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7424 | 74.24% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6927 | 69.27% |
| skin sensitisation | - | 0.8363 | 83.63% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6877 | 68.77% |
| Acute Oral Toxicity (c) | III | 0.5726 | 57.26% |
| Estrogen receptor binding | + | 0.7754 | 77.54% |
| Androgen receptor binding | + | 0.7649 | 76.49% |
| Thyroid receptor binding | + | 0.6994 | 69.94% |
| Glucocorticoid receptor binding | + | 0.7339 | 73.39% |
| Aromatase binding | + | 0.6028 | 60.28% |
| PPAR gamma | + | 0.7475 | 74.75% |
| Honey bee toxicity | - | 0.8253 | 82.53% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8874 | 88.74% |
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 | 98.14% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.77% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.30% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.26% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.11% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.36% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.06% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.35% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.96% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.79% | 98.59% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.49% | 92.97% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.01% | 100.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.89% | 88.56% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.72% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.19% | 90.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.25% | 90.71% |
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 | 101678044 |
| LOTUS | LTS0257586 |
| wikiData | Q105306206 |