(1S,14S,21R,22R)-21,22-dihydroxy-8,18-bis(2-phenylethyl)-2,9,13,19-tetraoxapentacyclo[12.7.1.03,12.05,10.015,20]docosa-3(12),4,7,10,15(20),17-hexaene-6,16-dione
| Internal ID | a38be714-87d6-4f71-9050-70c5fb5f5a2a |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | (1S,14S,21R,22R)-21,22-dihydroxy-8,18-bis(2-phenylethyl)-2,9,13,19-tetraoxapentacyclo[12.7.1.03,12.05,10.015,20]docosa-3(12),4,7,10,15(20),17-hexaene-6,16-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H28O8/c35-24-15-21(13-11-19-7-3-1-4-8-19)39-26-18-28-27(17-23(24)26)42-34-30(37)32-29(33(41-28)31(34)38)25(36)16-22(40-32)14-12-20-9-5-2-6-10-20/h1-10,15-18,30-31,33-34,37-38H,11-14H2/t30-,31+,33-,34+/m0/s1 |
| InChI Key | SIOVCMAAJKGHIS-CQTJZZDYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C34H28O8 |
| Molecular Weight | 564.60 g/mol |
| Exact Mass | 564.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.61 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (1S,14S,21R,22R)-21,22-dihydroxy-8,18-bis(2-phenylethyl)-2,9,13,19-tetraoxapentacyclo[12.7.1.03,12.05,10.015,20]docosa-3(12),4,7,10,15(20),17-hexaene-6,16-dione](https://plantaedb.com/storage/docs/compounds/2023/11/8376b610-7f21-11ee-8939-ef3b7d352b29.jpg "2D Structure of (1S,14S,21R,22R)-21,22-dihydroxy-8,18-bis(2-phenylethyl)-2,9,13,19-tetraoxapentacyclo[12.7.1.03,12.05,10.015,20]docosa-3(12),4,7,10,15(20),17-hexaene-6,16-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7798 | 77.98% |
| Caco-2 | - | 0.8928 | 89.28% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6411 | 64.11% |
| OATP2B1 inhibitior | - | 0.6984 | 69.84% |
| OATP1B1 inhibitior | + | 0.8776 | 87.76% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8720 | 87.20% |
| P-glycoprotein inhibitior | + | 0.8177 | 81.77% |
| P-glycoprotein substrate | - | 0.5704 | 57.04% |
| CYP3A4 substrate | + | 0.5575 | 55.75% |
| CYP2C9 substrate | - | 0.6189 | 61.89% |
| CYP2D6 substrate | - | 0.7515 | 75.15% |
| CYP3A4 inhibition | - | 0.5418 | 54.18% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.6435 | 64.35% |
| CYP2D6 inhibition | - | 0.8656 | 86.56% |
| CYP1A2 inhibition | - | 0.5521 | 55.21% |
| CYP2C8 inhibition | + | 0.6598 | 65.98% |
| CYP inhibitory promiscuity | - | 0.7519 | 75.19% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6927 | 69.27% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.8984 | 89.84% |
| Skin irritation | - | 0.6646 | 66.46% |
| Skin corrosion | - | 0.9242 | 92.42% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6660 | 66.60% |
| Micronuclear | + | 0.5018 | 50.18% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7787 | 77.87% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8931 | 89.31% |
| Acute Oral Toxicity (c) | III | 0.4730 | 47.30% |
| Estrogen receptor binding | + | 0.8493 | 84.93% |
| Androgen receptor binding | + | 0.7887 | 78.87% |
| Thyroid receptor binding | + | 0.5197 | 51.97% |
| Glucocorticoid receptor binding | + | 0.5495 | 54.95% |
| Aromatase binding | - | 0.5146 | 51.46% |
| PPAR gamma | + | 0.7520 | 75.20% |
| Honey bee toxicity | - | 0.7545 | 75.45% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.4196 | 41.96% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.58% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.16% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.24% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.42% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.97% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.63% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.32% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.17% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.82% | 98.75% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.15% | 94.62% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.87% | 92.62% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 80.65% | 87.50% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.26% | 96.37% |
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 | 163061044 |
| LOTUS | LTS0250037 |
| wikiData | Q105253926 |