11-Demethyltomaymycin
| Internal ID | 350c55c9-92a8-43a4-8d56-51ad16eb40ae |
| Taxonomy | Organoheterocyclic compounds > Benzodiazepines > 1,4-benzodiazepines |
| IUPAC Name | (6R,6aS,8E)-8-ethylidene-3,6-dihydroxy-2-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18N2O4/c1-3-8-4-11-14(19)16-10-6-12(18)13(21-2)5-9(10)15(20)17(11)7-8/h3,5-6,11,14,16,18-19H,4,7H2,1-2H3/b8-3+/t11-,14+/m0/s1 |
| InChI Key | QUYGRHFKOMIUQW-CYXMTJDRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H18N2O4 |
| Molecular Weight | 290.31 g/mol |
| Exact Mass | 290.12665706 g/mol |
| Topological Polar Surface Area (TPSA) | 82.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.31 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 55511-85-8 |
| (6R,6aS,8E)-8-ethylidene-3,6-dihydroxy-2-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one |
| 5H-Pyrrolo(2,1-c)(1,4)benzodiazepin-5-one, 2-ethylidene-1,2,3,10,11,11a-hexahydro-8,11-dihydroxy-7-methoxy- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9409 | 94.09% |
| Caco-2 | + | 0.8202 | 82.02% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5143 | 51.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8674 | 86.74% |
| OATP1B3 inhibitior | + | 0.9365 | 93.65% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7234 | 72.34% |
| P-glycoprotein inhibitior | - | 0.9198 | 91.98% |
| P-glycoprotein substrate | - | 0.6237 | 62.37% |
| CYP3A4 substrate | + | 0.5805 | 58.05% |
| CYP2C9 substrate | + | 0.6005 | 60.05% |
| CYP2D6 substrate | - | 0.8365 | 83.65% |
| CYP3A4 inhibition | - | 0.8902 | 89.02% |
| CYP2C9 inhibition | - | 0.8078 | 80.78% |
| CYP2C19 inhibition | - | 0.7914 | 79.14% |
| CYP2D6 inhibition | - | 0.8440 | 84.40% |
| CYP1A2 inhibition | - | 0.6832 | 68.32% |
| CYP2C8 inhibition | - | 0.8093 | 80.93% |
| CYP inhibitory promiscuity | - | 0.7098 | 70.98% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6728 | 67.28% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.8866 | 88.66% |
| Skin irritation | - | 0.7591 | 75.91% |
| Skin corrosion | - | 0.9324 | 93.24% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4698 | 46.98% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8591 | 85.91% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6059 | 60.59% |
| Acute Oral Toxicity (c) | III | 0.6213 | 62.13% |
| Estrogen receptor binding | - | 0.6076 | 60.76% |
| Androgen receptor binding | - | 0.7581 | 75.81% |
| Thyroid receptor binding | + | 0.6419 | 64.19% |
| Glucocorticoid receptor binding | + | 0.7438 | 74.38% |
| Aromatase binding | - | 0.4880 | 48.80% |
| PPAR gamma | - | 0.6460 | 64.60% |
| Honey bee toxicity | - | 0.8177 | 81.77% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9258 | 92.58% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.16% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.60% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.83% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.97% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.99% | 93.40% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.94% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.52% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.90% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.02% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.55% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.63% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.33% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.90% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.70% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.58% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.39% | 97.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.10% | 89.62% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.59% | 97.05% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 80.58% | 97.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.05% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.00% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6443556 |
| LOTUS | LTS0044465 |
| wikiData | Q105228501 |