Hydroxysordarin
| Internal ID | 7ea52779-81ec-4510-9f9b-ef2e704db91b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,3S,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H40O9/c1-13(2)18-7-15-8-25(11-29)17-6-5-14(3)16(17)9-26(15,27(18,25)24(32)33)12-35-23-21(31)20(30)22(34-4)19(10-28)36-23/h7,11,13-17,19-23,28,30-31H,5-6,8-10,12H2,1-4H3,(H,32,33)/t14-,15+,16-,17-,19-,20+,21+,22-,23-,25+,26+,27+/m1/s1 |
| InChI Key | TXOLGFOIEXLJBG-KXSYRKOWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O9 |
| Molecular Weight | 508.60 g/mol |
| Exact Mass | 508.26723285 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 1.38 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7986 | 79.86% |
| Caco-2 | - | 0.7792 | 77.92% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8306 | 83.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8576 | 85.76% |
| OATP1B3 inhibitior | + | 0.9157 | 91.57% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.6225 | 62.25% |
| P-glycoprotein inhibitior | - | 0.5429 | 54.29% |
| P-glycoprotein substrate | - | 0.5618 | 56.18% |
| CYP3A4 substrate | + | 0.7009 | 70.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8785 | 87.85% |
| CYP3A4 inhibition | - | 0.9013 | 90.13% |
| CYP2C9 inhibition | - | 0.8114 | 81.14% |
| CYP2C19 inhibition | - | 0.8245 | 82.45% |
| CYP2D6 inhibition | - | 0.9433 | 94.33% |
| CYP1A2 inhibition | - | 0.7408 | 74.08% |
| CYP2C8 inhibition | + | 0.5473 | 54.73% |
| CYP inhibitory promiscuity | - | 0.9350 | 93.50% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6567 | 65.67% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9482 | 94.82% |
| Skin irritation | - | 0.6188 | 61.88% |
| Skin corrosion | - | 0.9434 | 94.34% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5378 | 53.78% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8849 | 88.49% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8616 | 86.16% |
| Acute Oral Toxicity (c) | III | 0.4145 | 41.45% |
| Estrogen receptor binding | + | 0.7402 | 74.02% |
| Androgen receptor binding | + | 0.6808 | 68.08% |
| Thyroid receptor binding | + | 0.5473 | 54.73% |
| Glucocorticoid receptor binding | + | 0.6633 | 66.33% |
| Aromatase binding | + | 0.6448 | 64.48% |
| PPAR gamma | + | 0.6066 | 60.66% |
| Honey bee toxicity | - | 0.7448 | 74.48% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5555 | 55.55% |
| Fish aquatic toxicity | + | 0.9617 | 96.17% |
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 | 98.61% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.75% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.99% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.72% | 94.45% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 87.67% | 94.97% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.51% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.16% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.87% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.59% | 90.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.82% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.28% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.93% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.64% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.96% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.93% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.88% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.00% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.62% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.58% | 95.93% |
| CHEMBL5028 | O14672 | ADAM10 | 81.46% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.42% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.22% | 95.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.02% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.73% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.30% | 96.77% |
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 | 101171171 |
| LOTUS | LTS0269785 |
| wikiData | Q77563554 |