6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,20-trione
| Internal ID | 5e00f7b3-f87a-47f7-986d-076fc99f4883 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,20-trione |
| SMILES (Canonical) | CC1CC=CC2C(C(=C)C(C3C2(C(=O)C=CC(=O)C(C(=C1)C)O)C(=O)NC3CC4=CNC5=CC=CC=C54)C)O |
| SMILES (Isomeric) | CC1CC=CC2C(C(=C)C(C3C2(C(=O)C=CC(=O)C(C(=C1)C)O)C(=O)NC3CC4=CNC5=CC=CC=C54)C)O |
| InChI | InChI=1S/C32H36N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-14,16-17,19,23,25,28-30,33,37-38H,4,8,15H2,1-3H3,(H,34,39) |
| InChI Key | FTBNYQWFSWKCKW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H36N2O5 |
| Molecular Weight | 528.60 g/mol |
| Exact Mass | 528.26242225 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.59 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,20-trione](https://plantaedb.com/storage/docs/compounds/2023/11/50f7e8f0-803a-11ee-a50a-95ecbfbcce63.jpg "2D Structure of 6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,20-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9829 | 98.29% |
| Caco-2 | - | 0.8447 | 84.47% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Plasma membrane | 0.6045 | 60.45% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.8493 | 84.93% |
| OATP1B3 inhibitior | + | 0.9202 | 92.02% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9725 | 97.25% |
| P-glycoprotein inhibitior | + | 0.5904 | 59.04% |
| P-glycoprotein substrate | + | 0.6754 | 67.54% |
| CYP3A4 substrate | + | 0.7222 | 72.22% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8463 | 84.63% |
| CYP3A4 inhibition | - | 0.7687 | 76.87% |
| CYP2C9 inhibition | - | 0.6432 | 64.32% |
| CYP2C19 inhibition | - | 0.6896 | 68.96% |
| CYP2D6 inhibition | - | 0.8439 | 84.39% |
| CYP1A2 inhibition | - | 0.7948 | 79.48% |
| CYP2C8 inhibition | + | 0.6914 | 69.14% |
| CYP inhibitory promiscuity | + | 0.6950 | 69.50% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4211 | 42.11% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9521 | 95.21% |
| Skin irritation | - | 0.7708 | 77.08% |
| Skin corrosion | - | 0.9343 | 93.43% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4046 | 40.46% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5926 | 59.26% |
| skin sensitisation | - | 0.8493 | 84.93% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6582 | 65.82% |
| Acute Oral Toxicity (c) | II | 0.4580 | 45.80% |
| Estrogen receptor binding | + | 0.7171 | 71.71% |
| Androgen receptor binding | + | 0.6434 | 64.34% |
| Thyroid receptor binding | + | 0.6393 | 63.93% |
| Glucocorticoid receptor binding | + | 0.7786 | 77.86% |
| Aromatase binding | + | 0.5547 | 55.47% |
| PPAR gamma | + | 0.6994 | 69.94% |
| Honey bee toxicity | - | 0.7179 | 71.79% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9535 | 95.35% |
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 | 99.08% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.77% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.36% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.86% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.22% | 88.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.46% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.43% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.05% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.74% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.54% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.48% | 99.23% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 89.28% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.31% | 90.08% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.45% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.09% | 97.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.32% | 98.59% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.78% | 90.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.24% | 97.79% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.39% | 96.39% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.16% | 96.25% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.13% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.53% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.10% | 93.03% |
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 | 74037372 |
| LOTUS | LTS0008896 |
| wikiData | Q104166750 |