2-[(1R,3S,6R,8E,10E,13S,15E,18R,19S,20S,23R)-13,28-dihydroxy-3,4,18-trimethyl-24,26-dioxo-27-oxa-21-thiatetracyclo[23.2.1.01,6.019,23]octacosa-4,8,10,15,25(28)-pentaen-20-yl]-2-oxoacetic acid
| Internal ID | 6f69d9f1-9051-4f2d-97bc-e2ba7472f4cd |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 2-[(1R,3S,6R,8E,10E,13S,15E,18R,19S,20S,23R)-13,28-dihydroxy-3,4,18-trimethyl-24,26-dioxo-27-oxa-21-thiatetracyclo[23.2.1.01,6.019,23]octacosa-4,8,10,15,25(28)-pentaen-20-yl]-2-oxoacetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H38O8S/c1-17-10-8-9-13-21(32)12-7-5-4-6-11-20-14-18(2)19(3)15-31(20)28(35)24(30(38)39-31)25(33)22-16-40-27(23(17)22)26(34)29(36)37/h4-9,14,17,19-23,27,32,35H,10-13,15-16H2,1-3H3,(H,36,37)/b6-4+,7-5+,9-8+/t17-,19+,20-,21-,22-,23+,27+,31-/m1/s1 |
| InChI Key | WWHAZVYADWRKPA-UQYYKQLVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H38O8S |
| Molecular Weight | 570.70 g/mol |
| Exact Mass | 570.22873934 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.51 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2-[(1R,3S,6R,8E,10E,13S,15E,18R,19S,20S,23R)-13,28-dihydroxy-3,4,18-trimethyl-24,26-dioxo-27-oxa-21-thiatetracyclo[23.2.1.01,6.019,23]octacosa-4,8,10,15,25(28)-pentaen-20-yl]-2-oxoacetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/02cb2fd0-816f-11ee-9fca-27ac89553976.jpg "2D Structure of 2-[(1R,3S,6R,8E,10E,13S,15E,18R,19S,20S,23R)-13,28-dihydroxy-3,4,18-trimethyl-24,26-dioxo-27-oxa-21-thiatetracyclo[23.2.1.01,6.019,23]octacosa-4,8,10,15,25(28)-pentaen-20-yl]-2-oxoacetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9646 | 96.46% |
| Caco-2 | - | 0.8048 | 80.48% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6710 | 67.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8451 | 84.51% |
| OATP1B3 inhibitior | + | 0.9372 | 93.72% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9663 | 96.63% |
| P-glycoprotein inhibitior | + | 0.6957 | 69.57% |
| P-glycoprotein substrate | + | 0.5211 | 52.11% |
| CYP3A4 substrate | + | 0.7077 | 70.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8803 | 88.03% |
| CYP3A4 inhibition | - | 0.7721 | 77.21% |
| CYP2C9 inhibition | - | 0.8810 | 88.10% |
| CYP2C19 inhibition | - | 0.7902 | 79.02% |
| CYP2D6 inhibition | - | 0.9474 | 94.74% |
| CYP1A2 inhibition | - | 0.8572 | 85.72% |
| CYP2C8 inhibition | + | 0.6522 | 65.22% |
| CYP inhibitory promiscuity | - | 0.9670 | 96.70% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4464 | 44.64% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.9395 | 93.95% |
| Skin irritation | - | 0.5448 | 54.48% |
| Skin corrosion | - | 0.9209 | 92.09% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5205 | 52.05% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5913 | 59.13% |
| skin sensitisation | - | 0.8290 | 82.90% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5148 | 51.48% |
| Acute Oral Toxicity (c) | III | 0.4214 | 42.14% |
| Estrogen receptor binding | + | 0.7951 | 79.51% |
| Androgen receptor binding | + | 0.7069 | 70.69% |
| Thyroid receptor binding | + | 0.5637 | 56.37% |
| Glucocorticoid receptor binding | + | 0.7770 | 77.70% |
| Aromatase binding | + | 0.5899 | 58.99% |
| PPAR gamma | + | 0.7778 | 77.78% |
| Honey bee toxicity | - | 0.7623 | 76.23% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9938 | 99.38% |
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 | 97.81% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.03% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.95% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.26% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.04% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.10% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.44% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.55% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.18% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.66% | 99.15% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.63% | 96.25% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.26% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.55% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.12% | 95.50% |
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 | 162953832 |
| LOTUS | LTS0006091 |
| wikiData | Q105314020 |