3,4-Dihydroxy-5-(1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-8,10,14,16-tetraenyl)oxolan-2-one
| Internal ID | 50f8cda5-1f20-4371-9f9b-2741c5f06e7e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 3,4-dihydroxy-5-(1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-8,10,14,16-tetraenyl)oxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H46O9/c1-18(16-14-12-10-8-6-5-7-9-11-13-15-17-28(2,3)4)19(29)20(30)21(31)22(32)23(33)26-24(34)25(35)27(36)37-26/h7-14,18-26,29-35H,5-6,15-17H2,1-4H3 |
| InChI Key | YHNIVBVCOOBXOO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H46O9 |
| Molecular Weight | 526.70 g/mol |
| Exact Mass | 526.31418304 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 1.30 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7592 | 75.92% |
| Caco-2 | - | 0.8591 | 85.91% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6492 | 64.92% |
| OATP2B1 inhibitior | - | 0.7175 | 71.75% |
| OATP1B1 inhibitior | + | 0.8272 | 82.72% |
| OATP1B3 inhibitior | + | 0.9322 | 93.22% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8002 | 80.02% |
| P-glycoprotein inhibitior | - | 0.5122 | 51.22% |
| P-glycoprotein substrate | - | 0.6223 | 62.23% |
| CYP3A4 substrate | + | 0.5620 | 56.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8768 | 87.68% |
| CYP3A4 inhibition | - | 0.7231 | 72.31% |
| CYP2C9 inhibition | - | 0.7480 | 74.80% |
| CYP2C19 inhibition | - | 0.7998 | 79.98% |
| CYP2D6 inhibition | - | 0.9250 | 92.50% |
| CYP1A2 inhibition | - | 0.7549 | 75.49% |
| CYP2C8 inhibition | - | 0.8305 | 83.05% |
| CYP inhibitory promiscuity | - | 0.8395 | 83.95% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6306 | 63.06% |
| Eye corrosion | - | 0.9717 | 97.17% |
| Eye irritation | - | 0.9551 | 95.51% |
| Skin irritation | - | 0.5749 | 57.49% |
| Skin corrosion | - | 0.8278 | 82.78% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8470 | 84.70% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7147 | 71.47% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.4660 | 46.60% |
| Acute Oral Toxicity (c) | III | 0.5185 | 51.85% |
| Estrogen receptor binding | + | 0.7582 | 75.82% |
| Androgen receptor binding | - | 0.6624 | 66.24% |
| Thyroid receptor binding | + | 0.5720 | 57.20% |
| Glucocorticoid receptor binding | + | 0.6642 | 66.42% |
| Aromatase binding | + | 0.6051 | 60.51% |
| PPAR gamma | + | 0.7093 | 70.93% |
| Honey bee toxicity | - | 0.7897 | 78.97% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9130 | 91.30% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.84% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.02% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.87% | 89.63% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.58% | 89.34% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.40% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.80% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.29% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.66% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.06% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.45% | 96.77% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.05% | 90.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.61% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.00% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.81% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.16% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.13% | 97.29% |
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 | 122694 |
| LOTUS | LTS0084194 |
| wikiData | Q55086600 |