2-[(3R,14R,16S)-12-hydroxy-3-[(1S)-1-hydroxyethyl]-14-methyl-10-oxo-15-oxa-2-azapentacyclo[9.7.1.02,6.07,19.013,18]nonadeca-6,8,11(19),12-tetraen-16-yl]acetic acid
| Internal ID | 8717af43-fd26-45bb-a99f-9ddbee82ca9c |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | 2-[(3R,14R,16S)-12-hydroxy-3-[(1S)-1-hydroxyethyl]-14-methyl-10-oxo-15-oxa-2-azapentacyclo[9.7.1.02,6.07,19.013,18]nonadeca-6,8,11(19),12-tetraen-16-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H25NO6/c1-9(24)14-4-5-15-12-3-6-16(25)20-19(12)21(23(14)15)13-7-11(8-17(26)27)29-10(2)18(13)22(20)28/h3,6,9-11,13-14,21,24,28H,4-5,7-8H2,1-2H3,(H,26,27)/t9-,10+,11-,13?,14+,21?/m0/s1 |
| InChI Key | VUWWFEJXASWGTA-ONRPBGGJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H25NO6 |
| Molecular Weight | 399.40 g/mol |
| Exact Mass | 399.16818752 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-[(3R,14R,16S)-12-hydroxy-3-[(1S)-1-hydroxyethyl]-14-methyl-10-oxo-15-oxa-2-azapentacyclo[9.7.1.02,6.07,19.013,18]nonadeca-6,8,11(19),12-tetraen-16-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/fc747bd0-85de-11ee-aa2e-fb13e8943235.jpg "2D Structure of 2-[(3R,14R,16S)-12-hydroxy-3-[(1S)-1-hydroxyethyl]-14-methyl-10-oxo-15-oxa-2-azapentacyclo[9.7.1.02,6.07,19.013,18]nonadeca-6,8,11(19),12-tetraen-16-yl]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9514 | 95.14% |
| Caco-2 | - | 0.5918 | 59.18% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6751 | 67.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8404 | 84.04% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7416 | 74.16% |
| BSEP inhibitior | - | 0.4609 | 46.09% |
| P-glycoprotein inhibitior | - | 0.7719 | 77.19% |
| P-glycoprotein substrate | - | 0.5399 | 53.99% |
| CYP3A4 substrate | + | 0.6590 | 65.90% |
| CYP2C9 substrate | - | 0.8050 | 80.50% |
| CYP2D6 substrate | - | 0.8310 | 83.10% |
| CYP3A4 inhibition | - | 0.8506 | 85.06% |
| CYP2C9 inhibition | - | 0.8201 | 82.01% |
| CYP2C19 inhibition | - | 0.8513 | 85.13% |
| CYP2D6 inhibition | - | 0.8245 | 82.45% |
| CYP1A2 inhibition | - | 0.7183 | 71.83% |
| CYP2C8 inhibition | - | 0.5769 | 57.69% |
| CYP inhibitory promiscuity | - | 0.8813 | 88.13% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.4650 | 46.50% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.9562 | 95.62% |
| Skin irritation | - | 0.7329 | 73.29% |
| Skin corrosion | - | 0.8970 | 89.70% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4213 | 42.13% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5822 | 58.22% |
| skin sensitisation | - | 0.8479 | 84.79% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8869 | 88.69% |
| Acute Oral Toxicity (c) | III | 0.5458 | 54.58% |
| Estrogen receptor binding | + | 0.6697 | 66.97% |
| Androgen receptor binding | + | 0.6873 | 68.73% |
| Thyroid receptor binding | - | 0.6765 | 67.65% |
| Glucocorticoid receptor binding | + | 0.8128 | 81.28% |
| Aromatase binding | - | 0.5863 | 58.63% |
| PPAR gamma | + | 0.6438 | 64.38% |
| Honey bee toxicity | - | 0.8932 | 89.32% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.4745 | 47.45% |
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 | 96.88% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.81% | 93.40% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.73% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.26% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.68% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.74% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.06% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.11% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.91% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.22% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.79% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.89% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.60% | 90.00% |
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 | 163114627 |
| LOTUS | LTS0040858 |
| wikiData | Q105297493 |