Hasubanan-4,6-diol, 7,8-didehydro-3,7,8-trimethoxy-17-methyl-
| Internal ID | 8dfc3187-f132-4379-977d-97e853cc22d8 |
| Taxonomy | Alkaloids and derivatives > Hasubanan alkaloids |
| IUPAC Name | 4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H27NO5/c1-21-10-9-19-11-13(22)17(25-3)18(26-4)20(19,21)8-7-12-5-6-14(24-2)16(23)15(12)19/h5-6,13,22-23H,7-11H2,1-4H3 |
| InChI Key | LZOBTQFAAZQLPU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H27NO5 |
| Molecular Weight | 361.40 g/mol |
| Exact Mass | 361.18892296 g/mol |
| Topological Polar Surface Area (TPSA) | 71.40 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.93 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| Hasubanan-4,6-diol, 7,8-didehydro-3,7,8-trimethoxy-17-methyl- |
| 30452-61-0 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9690 | 96.90% |
| Caco-2 | + | 0.8507 | 85.07% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5344 | 53.44% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.9350 | 93.50% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5349 | 53.49% |
| BSEP inhibitior | - | 0.6377 | 63.77% |
| P-glycoprotein inhibitior | - | 0.8189 | 81.89% |
| P-glycoprotein substrate | + | 0.6037 | 60.37% |
| CYP3A4 substrate | + | 0.6567 | 65.67% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | + | 0.6878 | 68.78% |
| CYP3A4 inhibition | - | 0.9001 | 90.01% |
| CYP2C9 inhibition | - | 0.9157 | 91.57% |
| CYP2C19 inhibition | - | 0.8088 | 80.88% |
| CYP2D6 inhibition | - | 0.6836 | 68.36% |
| CYP1A2 inhibition | - | 0.8211 | 82.11% |
| CYP2C8 inhibition | - | 0.7837 | 78.37% |
| CYP inhibitory promiscuity | - | 0.9027 | 90.27% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5197 | 51.97% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9399 | 93.99% |
| Skin irritation | - | 0.7737 | 77.37% |
| Skin corrosion | - | 0.9355 | 93.55% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4906 | 49.06% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.6401 | 64.01% |
| skin sensitisation | - | 0.8461 | 84.61% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8547 | 85.47% |
| Acute Oral Toxicity (c) | II | 0.4431 | 44.31% |
| Estrogen receptor binding | + | 0.6013 | 60.13% |
| Androgen receptor binding | + | 0.7385 | 73.85% |
| Thyroid receptor binding | + | 0.7393 | 73.93% |
| Glucocorticoid receptor binding | + | 0.6363 | 63.63% |
| Aromatase binding | - | 0.5518 | 55.18% |
| PPAR gamma | - | 0.5912 | 59.12% |
| Honey bee toxicity | - | 0.9012 | 90.12% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8951 | 89.51% |
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 | 99.26% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.77% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.70% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.60% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.57% | 86.33% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 90.50% | 91.79% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.96% | 94.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.48% | 93.40% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.35% | 91.03% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 84.35% | 91.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.45% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.03% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.77% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.00% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5318028 |
| NPASS | NPC303092 |
| LOTUS | LTS0018332 |
| wikiData | Q105160038 |