1-(2-Methyloxiran-2-yl)-3-(2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl)propane-1,2-diol
| Internal ID | f38ba418-5018-4114-b8c0-d8344c20e641 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | 1-(2-methyloxiran-2-yl)-3-(2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl)propane-1,2-diol |
| SMILES (Canonical) | CC1CCC23C1=CC4(CCC(C4C2CCC3C)(C)CC(C(C5(CO5)C)O)O)C |
| SMILES (Isomeric) | CC1CCC23C1=CC4(CCC(C4C2CCC3C)(C)CC(C(C5(CO5)C)O)O)C |
| InChI | InChI=1S/C25H40O3/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(26)21(27)24(5)14-28-24/h12,15-17,19-21,26-27H,6-11,13-14H2,1-5H3 |
| InChI Key | ACLFJDGGWZBSDG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H40O3 |
| Molecular Weight | 388.60 g/mol |
| Exact Mass | 388.29774513 g/mol |
| Topological Polar Surface Area (TPSA) | 53.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.71 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 1-(2-Methyloxiran-2-yl)-3-(2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl)propane-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/b5fa9960-85f3-11ee-9da7-4103fd4803b7.jpg "2D Structure of 1-(2-Methyloxiran-2-yl)-3-(2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl)propane-1,2-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9836 | 98.36% |
| Caco-2 | + | 0.6058 | 60.58% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5219 | 52.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8892 | 88.92% |
| OATP1B3 inhibitior | + | 0.9660 | 96.60% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7108 | 71.08% |
| BSEP inhibitior | + | 0.6753 | 67.53% |
| P-glycoprotein inhibitior | - | 0.8199 | 81.99% |
| P-glycoprotein substrate | - | 0.5490 | 54.90% |
| CYP3A4 substrate | + | 0.6532 | 65.32% |
| CYP2C9 substrate | - | 0.8016 | 80.16% |
| CYP2D6 substrate | - | 0.7367 | 73.67% |
| CYP3A4 inhibition | - | 0.8196 | 81.96% |
| CYP2C9 inhibition | - | 0.6153 | 61.53% |
| CYP2C19 inhibition | - | 0.6663 | 66.63% |
| CYP2D6 inhibition | - | 0.9089 | 90.89% |
| CYP1A2 inhibition | - | 0.6902 | 69.02% |
| CYP2C8 inhibition | - | 0.5974 | 59.74% |
| CYP inhibitory promiscuity | - | 0.8434 | 84.34% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5821 | 58.21% |
| Eye corrosion | - | 0.9796 | 97.96% |
| Eye irritation | - | 0.9687 | 96.87% |
| Skin irritation | - | 0.6675 | 66.75% |
| Skin corrosion | - | 0.9446 | 94.46% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6964 | 69.64% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6226 | 62.26% |
| skin sensitisation | - | 0.7251 | 72.51% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7401 | 74.01% |
| Acute Oral Toxicity (c) | III | 0.5253 | 52.53% |
| Estrogen receptor binding | + | 0.7544 | 75.44% |
| Androgen receptor binding | + | 0.6481 | 64.81% |
| Thyroid receptor binding | + | 0.6561 | 65.61% |
| Glucocorticoid receptor binding | + | 0.8187 | 81.87% |
| Aromatase binding | + | 0.6930 | 69.30% |
| PPAR gamma | - | 0.6415 | 64.15% |
| Honey bee toxicity | - | 0.7363 | 73.63% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8905 | 89.05% |
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 | 98.25% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.25% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.36% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.07% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.23% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.14% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.07% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.13% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.91% | 90.17% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.73% | 89.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.03% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.56% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.15% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85080944 |
| LOTUS | LTS0097148 |
| wikiData | Q103815989 |