17-Hexa-2,4-dienyl-7,8,19-trihydroxy-2,10-dimethyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one
| Internal ID | 2131b25b-68a7-4e63-9826-2070d67b6e60 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolizidines > Pyrrolizidinones |
| IUPAC Name | 17-hexa-2,4-dienyl-7,8,19-trihydroxy-2,10-dimethyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one |
| SMILES (Canonical) | CC=CC=CCC1CC(C2N1C(=O)C3C2C(=CC4C=CC(C(C4C(=CC=C3)C)O)O)C)O |
| SMILES (Isomeric) | CC=CC=CCC1CC(C2N1C(=O)C3C2C(=CC4C=CC(C(C4C(=CC=C3)C)O)O)C)O |
| InChI | InChI=1S/C27H35NO4/c1-4-5-6-7-10-19-15-22(30)25-24-17(3)14-18-12-13-21(29)26(31)23(18)16(2)9-8-11-20(24)27(32)28(19)25/h4-9,11-14,18-26,29-31H,10,15H2,1-3H3 |
| InChI Key | HFNMIOGEGCXSJX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H35NO4 |
| Molecular Weight | 437.60 g/mol |
| Exact Mass | 437.25660860 g/mol |
| Topological Polar Surface Area (TPSA) | 81.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.07 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 17-Hexa-2,4-dienyl-7,8,19-trihydroxy-2,10-dimethyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one](https://plantaedb.com/storage/docs/compounds/2023/11/8a902e30-85ef-11ee-b240-db1fb153f2a0.jpg "2D Structure of 17-Hexa-2,4-dienyl-7,8,19-trihydroxy-2,10-dimethyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9485 | 94.85% |
| Caco-2 | - | 0.6135 | 61.35% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5936 | 59.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8425 | 84.25% |
| OATP1B3 inhibitior | + | 0.9460 | 94.60% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8932 | 89.32% |
| P-glycoprotein inhibitior | + | 0.6365 | 63.65% |
| P-glycoprotein substrate | + | 0.5170 | 51.70% |
| CYP3A4 substrate | + | 0.6329 | 63.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8605 | 86.05% |
| CYP3A4 inhibition | - | 0.8629 | 86.29% |
| CYP2C9 inhibition | - | 0.8577 | 85.77% |
| CYP2C19 inhibition | - | 0.8201 | 82.01% |
| CYP2D6 inhibition | - | 0.9061 | 90.61% |
| CYP1A2 inhibition | - | 0.8308 | 83.08% |
| CYP2C8 inhibition | - | 0.6179 | 61.79% |
| CYP inhibitory promiscuity | - | 0.8115 | 81.15% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5137 | 51.37% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.9803 | 98.03% |
| Skin irritation | - | 0.7631 | 76.31% |
| Skin corrosion | - | 0.9320 | 93.20% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7671 | 76.71% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5726 | 57.26% |
| skin sensitisation | - | 0.8592 | 85.92% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6765 | 67.65% |
| Acute Oral Toxicity (c) | III | 0.5178 | 51.78% |
| Estrogen receptor binding | + | 0.7498 | 74.98% |
| Androgen receptor binding | + | 0.5864 | 58.64% |
| Thyroid receptor binding | - | 0.4904 | 49.04% |
| Glucocorticoid receptor binding | + | 0.5621 | 56.21% |
| Aromatase binding | - | 0.5841 | 58.41% |
| PPAR gamma | + | 0.6186 | 61.86% |
| Honey bee toxicity | - | 0.7332 | 73.32% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.7515 | 75.15% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.76% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.63% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.04% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.30% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.80% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.66% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.51% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.97% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.14% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.20% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.48% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.37% | 96.77% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.45% | 89.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.91% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.83% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163050589 |
| LOTUS | LTS0223557 |
| wikiData | Q104167798 |