2,4-Dihydroxy-1-(15-hydroxy-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl)-4-methylpentan-3-one
| Internal ID | 11ae3cab-b158-4236-be3f-10c16b036051 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | 2,4-dihydroxy-1-(15-hydroxy-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl)-4-methylpentan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40O4/c1-14-11-19(27)25-15(2)7-8-16(25)20-23(5,12-17(14)25)9-10-24(20,6)13-18(26)21(28)22(3,4)29/h12,14-16,18-20,26-27,29H,7-11,13H2,1-6H3 |
| InChI Key | IDMQOGKKDALVSS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H40O4 |
| Molecular Weight | 404.60 g/mol |
| Exact Mass | 404.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.87 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2,4-Dihydroxy-1-(15-hydroxy-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl)-4-methylpentan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/e57564e0-8023-11ee-a105-e7a9c2d56784.jpg "2D Structure of 2,4-Dihydroxy-1-(15-hydroxy-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl)-4-methylpentan-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9881 | 98.81% |
| Caco-2 | + | 0.5298 | 52.98% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6387 | 63.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8808 | 88.08% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6064 | 60.64% |
| BSEP inhibitior | + | 0.7390 | 73.90% |
| P-glycoprotein inhibitior | - | 0.7341 | 73.41% |
| P-glycoprotein substrate | - | 0.5101 | 51.01% |
| CYP3A4 substrate | + | 0.6976 | 69.76% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.7897 | 78.97% |
| CYP3A4 inhibition | - | 0.8291 | 82.91% |
| CYP2C9 inhibition | - | 0.7971 | 79.71% |
| CYP2C19 inhibition | - | 0.8235 | 82.35% |
| CYP2D6 inhibition | - | 0.9322 | 93.22% |
| CYP1A2 inhibition | - | 0.8161 | 81.61% |
| CYP2C8 inhibition | - | 0.5878 | 58.78% |
| CYP inhibitory promiscuity | - | 0.8509 | 85.09% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6455 | 64.55% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9405 | 94.05% |
| Skin irritation | + | 0.6385 | 63.85% |
| Skin corrosion | - | 0.9475 | 94.75% |
| Ames mutagenesis | - | 0.7874 | 78.74% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4753 | 47.53% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5422 | 54.22% |
| skin sensitisation | - | 0.6893 | 68.93% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8743 | 87.43% |
| Acute Oral Toxicity (c) | I | 0.4027 | 40.27% |
| Estrogen receptor binding | + | 0.7409 | 74.09% |
| Androgen receptor binding | + | 0.6750 | 67.50% |
| Thyroid receptor binding | + | 0.7195 | 71.95% |
| Glucocorticoid receptor binding | + | 0.8304 | 83.04% |
| Aromatase binding | + | 0.6486 | 64.86% |
| PPAR gamma | - | 0.5735 | 57.35% |
| Honey bee toxicity | - | 0.8028 | 80.28% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9585 | 95.85% |
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 | 99.07% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.78% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.53% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.23% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.52% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.10% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.75% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.45% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.40% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.86% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.82% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.54% | 96.77% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.45% | 96.43% |
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 | 162913924 |
| LOTUS | LTS0084491 |
| wikiData | Q104168685 |