Fumitremorgin B deriv. 1
| Internal ID | b11a27e0-0641-40e9-abc9-6b441227ae06 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | (1R,2S,12S,15S)-1,2-dihydroxy-10-[(2R)-2-hydroxy-3-methylbut-3-enyl]-7-methoxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione |
| SMILES (Canonical) | CC(=CC1C2=C(C(C3(N1C(=O)C4CCCN4C3=O)O)O)C5=C(N2CC(C(=C)C)O)C=C(C=C5)OC)C |
| SMILES (Isomeric) | CC(=C[C@H]1C2=C([C@@H]([C@@]3(N1C(=O)[C@@H]4CCCN4C3=O)O)O)C5=C(N2C[C@@H](C(=C)C)O)C=C(C=C5)OC)C |
| InChI | InChI=1S/C27H33N3O6/c1-14(2)11-20-23-22(17-9-8-16(36-5)12-19(17)29(23)13-21(31)15(3)4)24(32)27(35)26(34)28-10-6-7-18(28)25(33)30(20)27/h8-9,11-12,18,20-21,24,31-32,35H,3,6-7,10,13H2,1-2,4-5H3/t18-,20-,21-,24-,27+/m0/s1 |
| InChI Key | RTPUCYLKEXBIPQ-MZTLFXFBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H33N3O6 |
| Molecular Weight | 495.60 g/mol |
| Exact Mass | 495.23693578 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.16 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6789 | 67.89% |
| Caco-2 | - | 0.6415 | 64.15% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6219 | 62.19% |
| OATP2B1 inhibitior | - | 0.7107 | 71.07% |
| OATP1B1 inhibitior | + | 0.8728 | 87.28% |
| OATP1B3 inhibitior | + | 0.9246 | 92.46% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8615 | 86.15% |
| P-glycoprotein inhibitior | + | 0.6227 | 62.27% |
| P-glycoprotein substrate | + | 0.6885 | 68.85% |
| CYP3A4 substrate | + | 0.7087 | 70.87% |
| CYP2C9 substrate | - | 0.8006 | 80.06% |
| CYP2D6 substrate | - | 0.8007 | 80.07% |
| CYP3A4 inhibition | - | 0.7853 | 78.53% |
| CYP2C9 inhibition | - | 0.8632 | 86.32% |
| CYP2C19 inhibition | - | 0.7824 | 78.24% |
| CYP2D6 inhibition | - | 0.9076 | 90.76% |
| CYP1A2 inhibition | - | 0.8450 | 84.50% |
| CYP2C8 inhibition | + | 0.4816 | 48.16% |
| CYP inhibitory promiscuity | - | 0.8186 | 81.86% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5413 | 54.13% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9387 | 93.87% |
| Skin irritation | - | 0.7690 | 76.90% |
| Skin corrosion | - | 0.9318 | 93.18% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4422 | 44.22% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5377 | 53.77% |
| skin sensitisation | - | 0.8768 | 87.68% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7813 | 78.13% |
| Acute Oral Toxicity (c) | III | 0.6585 | 65.85% |
| Estrogen receptor binding | + | 0.7162 | 71.62% |
| Androgen receptor binding | + | 0.7450 | 74.50% |
| Thyroid receptor binding | + | 0.5271 | 52.71% |
| Glucocorticoid receptor binding | + | 0.7545 | 75.45% |
| Aromatase binding | + | 0.6761 | 67.61% |
| PPAR gamma | + | 0.6549 | 65.49% |
| Honey bee toxicity | - | 0.7081 | 70.81% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9052 | 90.52% |
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 | 99.02% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.88% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.97% | 96.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 96.39% | 97.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.75% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.97% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.21% | 93.40% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.94% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.40% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.33% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.88% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.76% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.00% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.04% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.50% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.38% | 92.62% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 87.12% | 99.18% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.44% | 90.24% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.63% | 89.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.12% | 90.71% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.10% | 91.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.52% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.06% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.37% | 93.99% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.37% | 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 | 25034671 |
| LOTUS | LTS0178382 |
| wikiData | Q77514812 |