Mangrovamide F
| Internal ID | cef8878a-9d38-477f-a794-cf6afd9050f8 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines |
| IUPAC Name | (1S,13S,15S,17R)-12,12,17-trimethyl-8-(3-methylbut-2-enoyl)-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraen-22-one |
| SMILES (Canonical) | CC1CC23CC4C(C5=C(CC4(CN2C1)NC3=O)C6=C(N5)C(=CC=C6)C(=O)C=C(C)C)(C)C |
| SMILES (Isomeric) | C[C@@H]1C[C@@]23C[C@@H]4[C@@](CC5=C(C4(C)C)NC6=C5C=CC=C6C(=O)C=C(C)C)(CN2C1)NC3=O |
| InChI | InChI=1S/C27H33N3O2/c1-15(2)9-20(31)18-8-6-7-17-19-11-26-14-30-13-16(3)10-27(30,24(32)29-26)12-21(26)25(4,5)23(19)28-22(17)18/h6-9,16,21,28H,10-14H2,1-5H3,(H,29,32)/t16-,21+,26-,27+/m1/s1 |
| InChI Key | UEDWZMYNGYEVPL-QITKANGBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H33N3O2 |
| Molecular Weight | 431.60 g/mol |
| Exact Mass | 431.25727730 g/mol |
| Topological Polar Surface Area (TPSA) | 65.20 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.12 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | - | 0.5809 | 58.09% |
| Blood Brain Barrier | + | 0.7129 | 71.29% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4905 | 49.05% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.8890 | 88.90% |
| OATP1B3 inhibitior | + | 0.9340 | 93.40% |
| MATE1 inhibitior | - | 0.6828 | 68.28% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9801 | 98.01% |
| P-glycoprotein inhibitior | + | 0.7195 | 71.95% |
| P-glycoprotein substrate | + | 0.6890 | 68.90% |
| CYP3A4 substrate | + | 0.6761 | 67.61% |
| CYP2C9 substrate | - | 0.5876 | 58.76% |
| CYP2D6 substrate | - | 0.8118 | 81.18% |
| CYP3A4 inhibition | - | 0.6708 | 67.08% |
| CYP2C9 inhibition | - | 0.5693 | 56.93% |
| CYP2C19 inhibition | - | 0.5789 | 57.89% |
| CYP2D6 inhibition | - | 0.5941 | 59.41% |
| CYP1A2 inhibition | - | 0.6432 | 64.32% |
| CYP2C8 inhibition | - | 0.6233 | 62.33% |
| CYP inhibitory promiscuity | + | 0.5909 | 59.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5824 | 58.24% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9760 | 97.60% |
| Skin irritation | - | 0.7795 | 77.95% |
| Skin corrosion | - | 0.9214 | 92.14% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8770 | 87.70% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5553 | 55.53% |
| skin sensitisation | - | 0.8530 | 85.30% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5748 | 57.48% |
| Estrogen receptor binding | + | 0.7511 | 75.11% |
| Androgen receptor binding | + | 0.7553 | 75.53% |
| Thyroid receptor binding | + | 0.6541 | 65.41% |
| Glucocorticoid receptor binding | + | 0.6510 | 65.10% |
| Aromatase binding | + | 0.7161 | 71.61% |
| PPAR gamma | + | 0.6762 | 67.62% |
| Honey bee toxicity | - | 0.7911 | 79.11% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9532 | 95.32% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.60% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.77% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.55% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.48% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.10% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.37% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.26% | 85.14% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 93.57% | 88.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.09% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.77% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.49% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.37% | 96.77% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.41% | 98.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.29% | 93.40% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.26% | 91.49% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.25% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.41% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.37% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.23% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.00% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.33% | 93.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.08% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139590238 |
| LOTUS | LTS0041806 |
| wikiData | Q105270825 |