17-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
| Internal ID | 90f654c8-af22-4e3f-96dd-d8f53fcd7f3f |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Cyclic diarylheptanoids > Meta,meta-bridged biphenyls |
| IUPAC Name | 17-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H30O8/c26-13-21-22(29)23(30)24(31)25(33-21)32-20-10-7-15-5-8-16(27)4-2-1-3-14-6-9-19(28)17(11-14)18(20)12-15/h6-7,9-12,21-26,28-31H,1-5,8,13H2/t21-,22-,23+,24-,25-/m1/s1 |
| InChI Key | IUTIZFVLSAZJRT-NHTNDUFYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H30O8 |
| Molecular Weight | 458.50 g/mol |
| Exact Mass | 458.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.47 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 17-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/222d77f0-8727-11ee-9079-d3fe9c363c6b.jpg "2D Structure of 17-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5125 | 51.25% |
| Caco-2 | - | 0.8918 | 89.18% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7412 | 74.12% |
| OATP2B1 inhibitior | - | 0.5662 | 56.62% |
| OATP1B1 inhibitior | + | 0.9286 | 92.86% |
| OATP1B3 inhibitior | + | 0.9051 | 90.51% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7487 | 74.87% |
| P-glycoprotein inhibitior | - | 0.5155 | 51.55% |
| P-glycoprotein substrate | - | 0.8644 | 86.44% |
| CYP3A4 substrate | + | 0.5687 | 56.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8115 | 81.15% |
| CYP3A4 inhibition | - | 0.8691 | 86.91% |
| CYP2C9 inhibition | - | 0.7741 | 77.41% |
| CYP2C19 inhibition | - | 0.5923 | 59.23% |
| CYP2D6 inhibition | - | 0.8642 | 86.42% |
| CYP1A2 inhibition | - | 0.5871 | 58.71% |
| CYP2C8 inhibition | - | 0.6528 | 65.28% |
| CYP inhibitory promiscuity | - | 0.8529 | 85.29% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7408 | 74.08% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.8536 | 85.36% |
| Skin irritation | - | 0.8185 | 81.85% |
| Skin corrosion | - | 0.9681 | 96.81% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6484 | 64.84% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | - | 0.8633 | 86.33% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6942 | 69.42% |
| Acute Oral Toxicity (c) | III | 0.5753 | 57.53% |
| Estrogen receptor binding | + | 0.6670 | 66.70% |
| Androgen receptor binding | + | 0.6324 | 63.24% |
| Thyroid receptor binding | - | 0.5886 | 58.86% |
| Glucocorticoid receptor binding | - | 0.6094 | 60.94% |
| Aromatase binding | + | 0.5459 | 54.59% |
| PPAR gamma | + | 0.5756 | 57.56% |
| Honey bee toxicity | - | 0.8214 | 82.14% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6849 | 68.49% |
| Fish aquatic toxicity | + | 0.9193 | 91.93% |
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 | 98.91% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.65% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.61% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.80% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.62% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.58% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.93% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.18% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.63% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.91% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.00% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.83% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.83% | 90.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.17% | 96.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.76% | 90.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.99% | 92.94% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.54% | 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 | 162883588 |
| LOTUS | LTS0089223 |
| wikiData | Q105120821 |