5-Benzyl-9,10-dihydroxy-3,12,14-trimethyl-2-methylidene-19-oxa-6-azapentacyclo[14.2.1.04,8.08,18.011,17]nonadec-12-en-7-one
| Internal ID | 5ccc3cde-c679-4dc4-80da-8ff156230f3f |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | 5-benzyl-9,10-dihydroxy-3,12,14-trimethyl-2-methylidene-19-oxa-6-azapentacyclo[14.2.1.04,8.08,18.011,17]nonadec-12-en-7-one |
| SMILES (Canonical) | CC1CC2C3C(C(C(C45C3C(O2)C(=C)C(C4C(NC5=O)CC6=CC=CC=C6)C)O)O)C(=C1)C |
| SMILES (Isomeric) | CC1CC2C3C(C(C(C45C3C(O2)C(=C)C(C4C(NC5=O)CC6=CC=CC=C6)C)O)O)C(=C1)C |
| InChI | InChI=1S/C28H35NO4/c1-13-10-14(2)20-21-19(11-13)33-25-16(4)15(3)22-18(12-17-8-6-5-7-9-17)29-27(32)28(22,23(21)25)26(31)24(20)30/h5-10,13,15,18-26,30-31H,4,11-12H2,1-3H3,(H,29,32) |
| InChI Key | MLMRFXVBCDFIAD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H35NO4 |
| Molecular Weight | 449.60 g/mol |
| Exact Mass | 449.25660860 g/mol |
| Topological Polar Surface Area (TPSA) | 78.80 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.87 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 5-Benzyl-9,10-dihydroxy-3,12,14-trimethyl-2-methylidene-19-oxa-6-azapentacyclo[14.2.1.04,8.08,18.011,17]nonadec-12-en-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/884a1e80-853e-11ee-ab81-7d6c5105fe7a.jpg "2D Structure of 5-Benzyl-9,10-dihydroxy-3,12,14-trimethyl-2-methylidene-19-oxa-6-azapentacyclo[14.2.1.04,8.08,18.011,17]nonadec-12-en-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9668 | 96.68% |
| Caco-2 | - | 0.7830 | 78.30% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Plasma membrane | 0.6078 | 60.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8553 | 85.53% |
| OATP1B3 inhibitior | + | 0.9424 | 94.24% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6878 | 68.78% |
| P-glycoprotein inhibitior | - | 0.5918 | 59.18% |
| P-glycoprotein substrate | + | 0.5433 | 54.33% |
| CYP3A4 substrate | + | 0.6640 | 66.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7977 | 79.77% |
| CYP3A4 inhibition | - | 0.8087 | 80.87% |
| CYP2C9 inhibition | - | 0.8270 | 82.70% |
| CYP2C19 inhibition | - | 0.8140 | 81.40% |
| CYP2D6 inhibition | - | 0.9135 | 91.35% |
| CYP1A2 inhibition | - | 0.8498 | 84.98% |
| CYP2C8 inhibition | + | 0.5303 | 53.03% |
| CYP inhibitory promiscuity | - | 0.6345 | 63.45% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.4317 | 43.17% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9636 | 96.36% |
| Skin irritation | - | 0.7472 | 74.72% |
| Skin corrosion | - | 0.9224 | 92.24% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4705 | 47.05% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5917 | 59.17% |
| skin sensitisation | - | 0.7928 | 79.28% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6713 | 67.13% |
| Acute Oral Toxicity (c) | III | 0.4106 | 41.06% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.5844 | 58.44% |
| Thyroid receptor binding | - | 0.5268 | 52.68% |
| Glucocorticoid receptor binding | + | 0.6611 | 66.11% |
| Aromatase binding | + | 0.5327 | 53.27% |
| PPAR gamma | + | 0.6062 | 60.62% |
| Honey bee toxicity | - | 0.8104 | 81.04% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8267 | 82.67% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.28% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.07% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.56% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.94% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.12% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.57% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.89% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.11% | 94.45% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 87.09% | 95.48% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.20% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.26% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.01% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.74% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.24% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.43% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.85% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.72% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.69% | 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 | 162814997 |
| LOTUS | LTS0274904 |
| wikiData | Q104171804 |