CID 14655893
| Internal ID | d6faec3b-ec08-4bea-bb58-7338ff5a7e7d |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | |
| SMILES (Canonical) | CN1CCC2=CC(=C(C3=C2C1CC34CCC5(C(C4)OC)C6=C(CCN5)C7=C(N6)C=C(C=C7)OC)O)OC |
| SMILES (Isomeric) | CN1CCC2=CC(=C(C3=C2C1CC34CCC5(C(C4)OC)C6=C(CCN5)C7=C(N6)C=C(C=C7)OC)O)OC |
| InChI | InChI=1S/C30H37N3O4/c1-33-12-8-17-13-23(36-3)27(34)26-25(17)22(33)15-29(26)9-10-30(24(16-29)37-4)28-20(7-11-31-30)19-6-5-18(35-2)14-21(19)32-28/h5-6,13-14,22,24,31-32,34H,7-12,15-16H2,1-4H3 |
| InChI Key | YLZPALBXPUYJKU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H37N3O4 |
| Molecular Weight | 503.60 g/mol |
| Exact Mass | 503.27840667 g/mol |
| Topological Polar Surface Area (TPSA) | 79.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.30 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8834 | 88.34% |
| Caco-2 | - | 0.6913 | 69.13% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.6144 | 61.44% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.8756 | 87.56% |
| OATP1B3 inhibitior | + | 0.9235 | 92.35% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9737 | 97.37% |
| P-glycoprotein inhibitior | + | 0.7837 | 78.37% |
| P-glycoprotein substrate | + | 0.7877 | 78.77% |
| CYP3A4 substrate | + | 0.7252 | 72.52% |
| CYP2C9 substrate | - | 0.5994 | 59.94% |
| CYP2D6 substrate | + | 0.6098 | 60.98% |
| CYP3A4 inhibition | - | 0.9278 | 92.78% |
| CYP2C9 inhibition | - | 0.8863 | 88.63% |
| CYP2C19 inhibition | - | 0.8251 | 82.51% |
| CYP2D6 inhibition | - | 0.7527 | 75.27% |
| CYP1A2 inhibition | - | 0.9142 | 91.42% |
| CYP2C8 inhibition | + | 0.5430 | 54.30% |
| CYP inhibitory promiscuity | - | 0.9485 | 94.85% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6364 | 63.64% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9618 | 96.18% |
| Skin irritation | - | 0.7674 | 76.74% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7536 | 75.36% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.7151 | 71.51% |
| skin sensitisation | - | 0.8693 | 86.93% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.9025 | 90.25% |
| Acute Oral Toxicity (c) | III | 0.4882 | 48.82% |
| Estrogen receptor binding | + | 0.8080 | 80.80% |
| Androgen receptor binding | + | 0.7276 | 72.76% |
| Thyroid receptor binding | + | 0.6437 | 64.37% |
| Glucocorticoid receptor binding | + | 0.7577 | 75.77% |
| Aromatase binding | + | 0.7496 | 74.96% |
| PPAR gamma | + | 0.7259 | 72.59% |
| Honey bee toxicity | - | 0.7613 | 76.13% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.4297 | 42.97% |
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 | 99.64% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.37% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.95% | 91.49% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 97.76% | 91.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.56% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 96.13% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.06% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.92% | 93.40% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 95.22% | 91.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.67% | 97.09% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 94.16% | 91.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.74% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.43% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.95% | 98.75% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 91.36% | 88.48% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 89.92% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.43% | 93.99% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.13% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.73% | 96.77% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 87.20% | 90.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.77% | 90.00% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 83.59% | 92.50% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.05% | 89.62% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.75% | 93.31% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 81.53% | 91.96% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.16% | 97.05% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.14% | 85.14% |
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 | 14655893 |
| LOTUS | LTS0018668 |
| wikiData | Q105350410 |