13-Hydroxy-17-[(13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl)methylsulfanylmethyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
| Internal ID | 27988484-475f-4c60-8023-8c35c94cad60 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 13-hydroxy-17-[(13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl)methylsulfanylmethyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H62O8S/c1-25-9-7-17-37(3,43)33-21-27(15-19-39(5)31(47-39)13-11-25)29(35(41)45-33)23-49-24-30-28-16-20-40(6)32(48-40)14-12-26(2)10-8-18-38(4,44)34(22-28)46-36(30)42/h9-10,27-34,43-44H,7-8,11-24H2,1-6H3 |
| InChI Key | VXMGWGNGLWFNNK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H62O8S |
| Molecular Weight | 703.00 g/mol |
| Exact Mass | 702.41654011 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 7.23 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 13-Hydroxy-17-[(13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl)methylsulfanylmethyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one](https://plantaedb.com/storage/docs/compounds/2023/11/3ed25ec0-854f-11ee-9c00-ebc5fab876a8.jpg "2D Structure of 13-Hydroxy-17-[(13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl)methylsulfanylmethyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9419 | 94.19% |
| Caco-2 | - | 0.8432 | 84.32% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7404 | 74.04% |
| OATP2B1 inhibitior | - | 0.5683 | 56.83% |
| OATP1B1 inhibitior | + | 0.9332 | 93.32% |
| OATP1B3 inhibitior | + | 0.9275 | 92.75% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6521 | 65.21% |
| BSEP inhibitior | + | 0.8909 | 89.09% |
| P-glycoprotein inhibitior | + | 0.7636 | 76.36% |
| P-glycoprotein substrate | - | 0.6937 | 69.37% |
| CYP3A4 substrate | + | 0.6470 | 64.70% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8625 | 86.25% |
| CYP3A4 inhibition | - | 0.7371 | 73.71% |
| CYP2C9 inhibition | - | 0.9070 | 90.70% |
| CYP2C19 inhibition | - | 0.8864 | 88.64% |
| CYP2D6 inhibition | - | 0.9382 | 93.82% |
| CYP1A2 inhibition | - | 0.8809 | 88.09% |
| CYP2C8 inhibition | - | 0.6247 | 62.47% |
| CYP inhibitory promiscuity | - | 0.9872 | 98.72% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5962 | 59.62% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9096 | 90.96% |
| Skin irritation | - | 0.6169 | 61.69% |
| Skin corrosion | - | 0.9366 | 93.66% |
| Ames mutagenesis | - | 0.7870 | 78.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4455 | 44.55% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5416 | 54.16% |
| skin sensitisation | - | 0.7939 | 79.39% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5108 | 51.08% |
| Acute Oral Toxicity (c) | III | 0.6077 | 60.77% |
| Estrogen receptor binding | + | 0.8022 | 80.22% |
| Androgen receptor binding | + | 0.7408 | 74.08% |
| Thyroid receptor binding | - | 0.5473 | 54.73% |
| Glucocorticoid receptor binding | + | 0.6684 | 66.84% |
| Aromatase binding | + | 0.6283 | 62.83% |
| PPAR gamma | + | 0.6922 | 69.22% |
| Honey bee toxicity | - | 0.8333 | 83.33% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9703 | 97.03% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.98% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.18% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.98% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.64% | 97.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.91% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.57% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.54% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.40% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.91% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.35% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.97% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.01% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.00% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.56% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.46% | 94.00% |
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 | 75302457 |
| LOTUS | LTS0073206 |
| wikiData | Q105298585 |