(4R,10R,12R,13S,14S,17S,19S,21R)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.117,21.01,14.03,12.04,9.017,23]heptacos-6-ene-2,8,11,25-tetrone
| Internal ID | 201ae368-a387-4fc0-a252-6ec9e2bc3399 |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | (4R,10R,12R,13S,14S,17S,19S,21R)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.117,21.01,14.03,12.04,9.017,23]heptacos-6-ene-2,8,11,25-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H39NO6/c1-15-10-19-22(20(32)11-15)17(3)23(34)24-26(4)13-21(33)37-30(25(35)28(19,24)6)27(26,5)7-8-29-12-16(2)9-18(36-29)14-31(29)30/h11,16-19,22,24H,7-10,12-14H2,1-6H3/t16-,17+,18+,19+,22?,24+,26-,27-,28?,29-,30?/m0/s1 |
| InChI Key | MXINPMPTHWBNPF-AMQQOLNISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H39NO6 |
| Molecular Weight | 509.60 g/mol |
| Exact Mass | 509.27773796 g/mol |
| Topological Polar Surface Area (TPSA) | 90.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.84 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| NSC637760 |
| NSC-637760 |
![2D Structure of (4R,10R,12R,13S,14S,17S,19S,21R)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.117,21.01,14.03,12.04,9.017,23]heptacos-6-ene-2,8,11,25-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/zoanthaminone.jpg "2D Structure of (4R,10R,12R,13S,14S,17S,19S,21R)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.117,21.01,14.03,12.04,9.017,23]heptacos-6-ene-2,8,11,25-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9366 | 93.66% |
| Caco-2 | - | 0.6130 | 61.30% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5767 | 57.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8352 | 83.52% |
| OATP1B3 inhibitior | + | 0.9374 | 93.74% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8446 | 84.46% |
| P-glycoprotein inhibitior | + | 0.7592 | 75.92% |
| P-glycoprotein substrate | + | 0.6364 | 63.64% |
| CYP3A4 substrate | + | 0.7389 | 73.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8822 | 88.22% |
| CYP3A4 inhibition | - | 0.9788 | 97.88% |
| CYP2C9 inhibition | - | 0.9186 | 91.86% |
| CYP2C19 inhibition | - | 0.8522 | 85.22% |
| CYP2D6 inhibition | - | 0.9482 | 94.82% |
| CYP1A2 inhibition | - | 0.6709 | 67.09% |
| CYP2C8 inhibition | + | 0.5409 | 54.09% |
| CYP inhibitory promiscuity | - | 0.9103 | 91.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4355 | 43.55% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9226 | 92.26% |
| Skin irritation | - | 0.7470 | 74.70% |
| Skin corrosion | - | 0.9072 | 90.72% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5168 | 51.68% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5993 | 59.93% |
| skin sensitisation | - | 0.8442 | 84.42% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.7146 | 71.46% |
| Acute Oral Toxicity (c) | III | 0.7133 | 71.33% |
| Estrogen receptor binding | + | 0.7663 | 76.63% |
| Androgen receptor binding | + | 0.7863 | 78.63% |
| Thyroid receptor binding | - | 0.4895 | 48.95% |
| Glucocorticoid receptor binding | + | 0.7608 | 76.08% |
| Aromatase binding | + | 0.7648 | 76.48% |
| PPAR gamma | + | 0.6764 | 67.64% |
| Honey bee toxicity | - | 0.5896 | 58.96% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9299 | 92.99% |
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 |
|---|---|---|---|---|
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 96.54% | 86.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.47% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.49% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.41% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.16% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.05% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.03% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.39% | 93.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.18% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.90% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.53% | 93.40% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.44% | 97.14% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 86.40% | 94.78% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.31% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.23% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.56% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.33% | 97.25% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.44% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.20% | 92.94% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.06% | 93.00% |
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 | 11969925 |
| LOTUS | LTS0123854 |
| wikiData | Q104403688 |