rel-(8S,19S)-19,20-dihydro-9,19,20-trihydroxy-8-methoxy-9-epi-fumitremorgin C
| Internal ID | 83244e07-180b-4a94-887b-fc9482940832 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | (1R,2R,12S,15R)-12-[(1R)-1,2-dihydroxy-2-methylpropyl]-1-hydroxy-2,7-dimethoxy-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H29N3O7/c1-22(2,30)18(27)17-16-15(12-8-7-11(32-3)10-13(12)24-16)19(33-4)23(31)21(29)25-9-5-6-14(25)20(28)26(17)23/h7-8,10,14,17-19,24,27,30-31H,5-6,9H2,1-4H3/t14-,17+,18-,19-,23-/m1/s1 |
| InChI Key | JTZDDPDEGUVQKP-HOKSWIGBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H29N3O7 |
| Molecular Weight | 459.50 g/mol |
| Exact Mass | 459.20055027 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | 0.57 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5783 | 57.83% |
| Caco-2 | - | 0.5693 | 56.93% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7718 | 77.18% |
| OATP2B1 inhibitior | - | 0.7086 | 70.86% |
| OATP1B1 inhibitior | + | 0.8652 | 86.52% |
| OATP1B3 inhibitior | + | 0.9271 | 92.71% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9354 | 93.54% |
| P-glycoprotein inhibitior | - | 0.4387 | 43.87% |
| P-glycoprotein substrate | + | 0.6191 | 61.91% |
| CYP3A4 substrate | + | 0.6887 | 68.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8078 | 80.78% |
| CYP3A4 inhibition | - | 0.9024 | 90.24% |
| CYP2C9 inhibition | - | 0.8615 | 86.15% |
| CYP2C19 inhibition | - | 0.8510 | 85.10% |
| CYP2D6 inhibition | - | 0.8672 | 86.72% |
| CYP1A2 inhibition | - | 0.6376 | 63.76% |
| CYP2C8 inhibition | + | 0.4639 | 46.39% |
| CYP inhibitory promiscuity | - | 0.7331 | 73.31% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6512 | 65.12% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9394 | 93.94% |
| Skin irritation | - | 0.8031 | 80.31% |
| Skin corrosion | - | 0.9411 | 94.11% |
| Ames mutagenesis | - | 0.6470 | 64.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6841 | 68.41% |
| skin sensitisation | - | 0.8950 | 89.50% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.9080 | 90.80% |
| Acute Oral Toxicity (c) | III | 0.6516 | 65.16% |
| Estrogen receptor binding | + | 0.7894 | 78.94% |
| Androgen receptor binding | + | 0.7943 | 79.43% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6724 | 67.24% |
| Aromatase binding | + | 0.6467 | 64.67% |
| PPAR gamma | + | 0.5382 | 53.82% |
| Honey bee toxicity | - | 0.7576 | 75.76% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.6867 | 68.67% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.10% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.87% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.71% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.43% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.35% | 96.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 97.29% | 97.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.18% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.17% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.29% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.21% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.67% | 93.40% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.22% | 96.43% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.18% | 93.99% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 90.41% | 91.03% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.30% | 86.92% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.09% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.81% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.51% | 94.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.67% | 95.56% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 86.82% | 95.69% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.19% | 99.18% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.14% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.91% | 98.75% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.23% | 90.24% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.17% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.77% | 97.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.38% | 93.03% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.74% | 93.31% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.33% | 92.68% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.13% | 92.97% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.32% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.78% | 94.75% |
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 | 139587435 |
| LOTUS | LTS0045672 |
| wikiData | Q77565971 |