(2S,3S,4S)-2-methyl-5-[(1R,7R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]pentane-1,2,3,4-tetrol
| Internal ID | 1dea9000-b5e1-4d94-a41d-a898ae67c28c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | (2S,3S,4S)-2-methyl-5-[(1R,7R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]pentane-1,2,3,4-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H42O4/c1-15-8-9-25-16(2)6-7-17(25)20-22(3,12-18(15)25)10-11-23(20,4)13-19(27)21(28)24(5,29)14-26/h12,15-17,19-21,26-29H,6-11,13-14H2,1-5H3/t15-,16?,17?,19-,20?,21-,22?,23+,24-,25+/m0/s1 |
| InChI Key | PTEFDUPVJURSMS-VLFHPAOKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H42O4 |
| Molecular Weight | 406.60 g/mol |
| Exact Mass | 406.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.67 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S)-2-methyl-5-[(1R,7R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]pentane-1,2,3,4-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/50f22ae0-7efa-11ee-996e-83318710a849.jpg "2D Structure of (2S,3S,4S)-2-methyl-5-[(1R,7R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]pentane-1,2,3,4-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9595 | 95.95% |
| Caco-2 | - | 0.5297 | 52.97% |
| Blood Brain Barrier | + | 0.7535 | 75.35% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4785 | 47.85% |
| OATP2B1 inhibitior | - | 0.8624 | 86.24% |
| OATP1B1 inhibitior | + | 0.8816 | 88.16% |
| OATP1B3 inhibitior | + | 0.9228 | 92.28% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6175 | 61.75% |
| BSEP inhibitior | + | 0.6030 | 60.30% |
| P-glycoprotein inhibitior | - | 0.8381 | 83.81% |
| P-glycoprotein substrate | - | 0.5091 | 50.91% |
| CYP3A4 substrate | + | 0.6620 | 66.20% |
| CYP2C9 substrate | + | 0.5904 | 59.04% |
| CYP2D6 substrate | - | 0.7725 | 77.25% |
| CYP3A4 inhibition | - | 0.8640 | 86.40% |
| CYP2C9 inhibition | - | 0.7771 | 77.71% |
| CYP2C19 inhibition | - | 0.8226 | 82.26% |
| CYP2D6 inhibition | - | 0.9150 | 91.50% |
| CYP1A2 inhibition | - | 0.8317 | 83.17% |
| CYP2C8 inhibition | - | 0.5698 | 56.98% |
| CYP inhibitory promiscuity | - | 0.8870 | 88.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6961 | 69.61% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9742 | 97.42% |
| Skin irritation | - | 0.6596 | 65.96% |
| Skin corrosion | - | 0.9685 | 96.85% |
| Ames mutagenesis | - | 0.7928 | 79.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6447 | 64.47% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5851 | 58.51% |
| skin sensitisation | - | 0.8120 | 81.20% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8446 | 84.46% |
| Acute Oral Toxicity (c) | III | 0.6920 | 69.20% |
| Estrogen receptor binding | + | 0.7459 | 74.59% |
| Androgen receptor binding | + | 0.6816 | 68.16% |
| Thyroid receptor binding | + | 0.6173 | 61.73% |
| Glucocorticoid receptor binding | + | 0.7580 | 75.80% |
| Aromatase binding | + | 0.6486 | 64.86% |
| PPAR gamma | - | 0.6011 | 60.11% |
| Honey bee toxicity | - | 0.7950 | 79.50% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8971 | 89.71% |
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 | 98.83% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.39% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.93% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.33% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.14% | 97.09% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.36% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.21% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.12% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.82% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.78% | 97.79% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.71% | 96.43% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.70% | 91.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.44% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.31% | 97.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.07% | 97.14% |
| CHEMBL3837 | P07711 | Cathepsin L | 81.46% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.16% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.73% | 95.56% |
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 | 101078047 |
| LOTUS | LTS0050900 |
| wikiData | Q105214583 |