Mycoleptodiscin B
| Internal ID | f185ce47-0464-4335-a454-ce4a1f6b71da |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives |
| IUPAC Name | (2S,5S,10S,11S)-11-hydroxy-2,6,6,10-tetramethyl-15-azapentacyclo[11.6.1.02,11.05,10.016,20]icosa-1(19),13,16(20)-triene-17,18-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H29NO3/c1-20(2)7-5-8-22(4)16(20)6-9-21(3)14-10-15(25)19(26)18-17(14)13(12-24-18)11-23(21,22)27/h10,12,16,24,27H,5-9,11H2,1-4H3/t16-,21-,22-,23+/m0/s1 |
| InChI Key | BATOXKDEPPPOBQ-YMPRXVIZSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C23H29NO3 |
| Molecular Weight | 367.50 g/mol |
| Exact Mass | 367.21474379 g/mol |
| Topological Polar Surface Area (TPSA) | 70.20 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.08 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| RefChem:926298 |
| CHEBI:213319 |
| (2S,5S,10S,11S)-11-hydroxy-2,6,6,10-tetramethyl-15-azapentacyclo[11.6.1.02,11.05,10.016,20]icosa-1(19),13,16(20)-triene-17,18-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6460 | 64.60% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7919 | 79.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8702 | 87.02% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.5652 | 56.52% |
| P-glycoprotein inhibitior | - | 0.7212 | 72.12% |
| P-glycoprotein substrate | - | 0.6592 | 65.92% |
| CYP3A4 substrate | + | 0.6479 | 64.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8461 | 84.61% |
| CYP3A4 inhibition | - | 0.5927 | 59.27% |
| CYP2C9 inhibition | - | 0.7283 | 72.83% |
| CYP2C19 inhibition | - | 0.5245 | 52.45% |
| CYP2D6 inhibition | - | 0.8592 | 85.92% |
| CYP1A2 inhibition | + | 0.7495 | 74.95% |
| CYP2C8 inhibition | - | 0.6437 | 64.37% |
| CYP inhibitory promiscuity | + | 0.6669 | 66.69% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5240 | 52.40% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.8660 | 86.60% |
| Skin irritation | - | 0.6917 | 69.17% |
| Skin corrosion | - | 0.9244 | 92.44% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6898 | 68.98% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7971 | 79.71% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7569 | 75.69% |
| Acute Oral Toxicity (c) | III | 0.5547 | 55.47% |
| Estrogen receptor binding | + | 0.6509 | 65.09% |
| Androgen receptor binding | + | 0.7388 | 73.88% |
| Thyroid receptor binding | + | 0.6062 | 60.62% |
| Glucocorticoid receptor binding | + | 0.6520 | 65.20% |
| Aromatase binding | + | 0.7007 | 70.07% |
| PPAR gamma | + | 0.7285 | 72.85% |
| Honey bee toxicity | - | 0.8577 | 85.77% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9799 | 97.99% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.61% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.60% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.27% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.23% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 93.17% | 93.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.57% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.14% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.33% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.31% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.46% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.85% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.45% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.42% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.29% | 82.69% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.33% | 96.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.93% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.80% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.67% | 96.38% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.78% | 91.03% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 81.10% | 95.71% |
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 | 71665873 |
| LOTUS | LTS0267985 |
| wikiData | Q77560017 |