17-hydroxy-3,4-dimethoxy-5-[(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 | 0e2e3ba7-55ad-492c-bfe2-bc0463cbaebe |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Cyclic diarylheptanoids > Meta,meta-bridged biphenyls |
| IUPAC Name | 17-hydroxy-3,4-dimethoxy-5-[(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) | COC1=C2C=C(CCC(=O)CCCCC3=CC2=C(C=C3)O)C(=C1OC)OC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | COC1=C2C=C(CCC(=O)CCCCC3=CC2=C(C=C3)O)C(=C1OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| InChI | InChI=1S/C27H34O10/c1-34-25-18-12-15(8-9-16(29)6-4-3-5-14-7-10-19(30)17(18)11-14)24(26(25)35-2)37-27-23(33)22(32)21(31)20(13-28)36-27/h7,10-12,20-23,27-28,30-33H,3-6,8-9,13H2,1-2H3/t20-,21-,22+,23-,27+/m1/s1 |
| InChI Key | SMYOKOPOWMBDGH-YWZYQIPGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O10 |
| Molecular Weight | 518.60 g/mol |
| Exact Mass | 518.21519728 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.48 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 17-hydroxy-3,4-dimethoxy-5-[(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/2023/11/5c6271e0-8580-11ee-a7b2-2556401751a9.jpg "2D Structure of 17-hydroxy-3,4-dimethoxy-5-[(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 | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.7804 | 78.04% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7623 | 76.23% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.8880 | 88.80% |
| OATP1B3 inhibitior | + | 0.9420 | 94.20% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9723 | 97.23% |
| P-glycoprotein inhibitior | - | 0.4416 | 44.16% |
| P-glycoprotein substrate | - | 0.7206 | 72.06% |
| CYP3A4 substrate | + | 0.6383 | 63.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7976 | 79.76% |
| CYP3A4 inhibition | - | 0.8354 | 83.54% |
| CYP2C9 inhibition | - | 0.8734 | 87.34% |
| CYP2C19 inhibition | - | 0.7255 | 72.55% |
| CYP2D6 inhibition | - | 0.8547 | 85.47% |
| CYP1A2 inhibition | + | 0.5270 | 52.70% |
| CYP2C8 inhibition | - | 0.5672 | 56.72% |
| CYP inhibitory promiscuity | - | 0.8210 | 82.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7856 | 78.56% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9395 | 93.95% |
| Skin irritation | - | 0.8401 | 84.01% |
| Skin corrosion | - | 0.9626 | 96.26% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3720 | 37.20% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.9037 | 90.37% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7951 | 79.51% |
| Acute Oral Toxicity (c) | III | 0.6737 | 67.37% |
| Estrogen receptor binding | + | 0.8023 | 80.23% |
| Androgen receptor binding | + | 0.5694 | 56.94% |
| Thyroid receptor binding | - | 0.5182 | 51.82% |
| Glucocorticoid receptor binding | + | 0.6543 | 65.43% |
| Aromatase binding | + | 0.5474 | 54.74% |
| PPAR gamma | + | 0.6723 | 67.23% |
| Honey bee toxicity | - | 0.8447 | 84.47% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8875 | 88.75% |
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 | 99.62% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.14% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.44% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.53% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.62% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.87% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.26% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.32% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.45% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.99% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.94% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.51% | 98.75% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.45% | 95.83% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.66% | 90.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.42% | 96.21% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.38% | 92.62% |
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 | 162891558 |
| LOTUS | LTS0079236 |
| wikiData | Q105256241 |