methyl (1S,2S,9R,10S,13R,14R,17S)-17-methoxy-9-methyl-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icosa-4(8),6-diene-14-carboxylate
| Internal ID | 33d4e1b2-38e8-4bbc-bc6e-513b91f860ff |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | methyl (1S,2S,9R,10S,13R,14R,17S)-17-methoxy-9-methyl-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icosa-4(8),6-diene-14-carboxylate |
| SMILES (Canonical) | CC1C2CCC3C4(CCCC3(C2CC5=C1C=CO5)C(OC4)OC)C(=O)OC |
| SMILES (Isomeric) | C[C@@H]1[C@@H]2CC[C@H]3[C@@]4(CCC[C@@]3([C@H]2CC5=C1C=CO5)[C@H](OC4)OC)C(=O)OC |
| InChI | InChI=1S/C22H30O5/c1-13-14-5-6-18-21(19(23)24-2)8-4-9-22(18,20(25-3)27-12-21)16(14)11-17-15(13)7-10-26-17/h7,10,13-14,16,18,20H,4-6,8-9,11-12H2,1-3H3/t13-,14+,16+,18+,20+,21+,22+/m1/s1 |
| InChI Key | CFHDLAKXWKVAMW-NDLLIZKUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H30O5 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 57.90 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.91 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of methyl (1S,2S,9R,10S,13R,14R,17S)-17-methoxy-9-methyl-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icosa-4(8),6-diene-14-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/73fce3a0-8622-11ee-aa25-819696de38f9.jpg "2D Structure of methyl (1S,2S,9R,10S,13R,14R,17S)-17-methoxy-9-methyl-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icosa-4(8),6-diene-14-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | + | 0.7535 | 75.35% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7596 | 75.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8946 | 89.46% |
| OATP1B3 inhibitior | + | 0.9690 | 96.90% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5381 | 53.81% |
| P-glycoprotein inhibitior | - | 0.4476 | 44.76% |
| P-glycoprotein substrate | - | 0.5368 | 53.68% |
| CYP3A4 substrate | + | 0.6763 | 67.63% |
| CYP2C9 substrate | - | 0.8019 | 80.19% |
| CYP2D6 substrate | - | 0.8167 | 81.67% |
| CYP3A4 inhibition | - | 0.8674 | 86.74% |
| CYP2C9 inhibition | - | 0.7671 | 76.71% |
| CYP2C19 inhibition | - | 0.6632 | 66.32% |
| CYP2D6 inhibition | - | 0.8470 | 84.70% |
| CYP1A2 inhibition | - | 0.7759 | 77.59% |
| CYP2C8 inhibition | + | 0.6955 | 69.55% |
| CYP inhibitory promiscuity | - | 0.8324 | 83.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6729 | 67.29% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.9540 | 95.40% |
| Skin irritation | - | 0.8552 | 85.52% |
| Skin corrosion | - | 0.9627 | 96.27% |
| Ames mutagenesis | - | 0.6707 | 67.07% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8721 | 87.21% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5573 | 55.73% |
| skin sensitisation | - | 0.8756 | 87.56% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8592 | 85.92% |
| Acute Oral Toxicity (c) | III | 0.4395 | 43.95% |
| Estrogen receptor binding | + | 0.9389 | 93.89% |
| Androgen receptor binding | + | 0.7286 | 72.86% |
| Thyroid receptor binding | + | 0.7043 | 70.43% |
| Glucocorticoid receptor binding | + | 0.7937 | 79.37% |
| Aromatase binding | + | 0.6956 | 69.56% |
| PPAR gamma | + | 0.7401 | 74.01% |
| Honey bee toxicity | - | 0.7523 | 75.23% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9135 | 91.35% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.55% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.88% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.63% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.73% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.40% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.47% | 93.04% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.56% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.51% | 91.19% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.37% | 95.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.65% | 92.94% |
| CHEMBL5028 | O14672 | ADAM10 | 82.26% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.66% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.22% | 92.62% |
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 | 24854206 |
| LOTUS | LTS0150867 |
| wikiData | Q104956538 |