2-[(1S,2R,5S,9R,12S,16R)-2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl]ethyl hydrogen sulfate
| Internal ID | c6d03b65-4313-4102-84ce-37254bd91bc2 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | 2-[(1S,2R,5S,9R,12S,16R)-2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl]ethyl hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O7S/c1-17(9-10-26-28(23,24)25)7-8-20(22)13(12-17)11-14-15-18(2,16(21)27-14)5-4-6-19(15,20)3/h11,14-15,22H,4-10,12H2,1-3H3,(H,23,24,25)/t14-,15+,17-,18+,19+,20-/m1/s1 |
| InChI Key | ITEVFNFZADKMQH-QBUATURESA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C20H30O7S |
| Molecular Weight | 414.50 g/mol |
| Exact Mass | 414.17122447 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.80 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 4H-Phenanthro[10,1-bc]furan-4-one, 1,2,3,3a,5a,7,8,9,10,10a,10b,10c-dodecahydro-10a-hydroxy-3a,8,10b-trimethyl-8-[2-(sulfooxy)ethyl]-, (3aS,5aR,8S,10aR,10bS,10cR)- |
![2D Structure of 2-[(1S,2R,5S,9R,12S,16R)-2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl]ethyl hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/fd37d0e0-81cd-11ee-aca1-0b558657fe41.jpg "2D Structure of 2-[(1S,2R,5S,9R,12S,16R)-2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl]ethyl hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9742 | 97.42% |
| Caco-2 | + | 0.4878 | 48.78% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5509 | 55.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8776 | 87.76% |
| OATP1B3 inhibitior | + | 0.9326 | 93.26% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8271 | 82.71% |
| BSEP inhibitior | - | 0.4886 | 48.86% |
| P-glycoprotein inhibitior | - | 0.5703 | 57.03% |
| P-glycoprotein substrate | - | 0.6811 | 68.11% |
| CYP3A4 substrate | + | 0.6652 | 66.52% |
| CYP2C9 substrate | - | 0.7867 | 78.67% |
| CYP2D6 substrate | - | 0.8617 | 86.17% |
| CYP3A4 inhibition | - | 0.6146 | 61.46% |
| CYP2C9 inhibition | - | 0.7835 | 78.35% |
| CYP2C19 inhibition | - | 0.7697 | 76.97% |
| CYP2D6 inhibition | - | 0.8635 | 86.35% |
| CYP1A2 inhibition | - | 0.7639 | 76.39% |
| CYP2C8 inhibition | - | 0.6325 | 63.25% |
| CYP inhibitory promiscuity | - | 0.7315 | 73.15% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5200 | 52.00% |
| Carcinogenicity (trinary) | Non-required | 0.5730 | 57.30% |
| Eye corrosion | - | 0.9793 | 97.93% |
| Eye irritation | - | 0.9557 | 95.57% |
| Skin irritation | - | 0.7380 | 73.80% |
| Skin corrosion | - | 0.8916 | 89.16% |
| Ames mutagenesis | + | 0.5146 | 51.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7255 | 72.55% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5526 | 55.26% |
| skin sensitisation | - | 0.8518 | 85.18% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6485 | 64.85% |
| Acute Oral Toxicity (c) | III | 0.5934 | 59.34% |
| Estrogen receptor binding | + | 0.7431 | 74.31% |
| Androgen receptor binding | + | 0.6705 | 67.05% |
| Thyroid receptor binding | + | 0.6859 | 68.59% |
| Glucocorticoid receptor binding | + | 0.7399 | 73.99% |
| Aromatase binding | + | 0.6758 | 67.58% |
| PPAR gamma | - | 0.6351 | 63.51% |
| Honey bee toxicity | - | 0.8072 | 80.72% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5050 | 50.50% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.07% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.84% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.31% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.37% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.76% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.50% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.21% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.86% | 94.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.36% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.64% | 96.90% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.19% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.46% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.94% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.08% | 89.00% |
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 | 5281370 |
| LOTUS | LTS0022271 |
| wikiData | Q104399442 |