3,12-Dihydroxy-10-[3-(1-hydroxy-2,3-dimethylbutyl)-2-methylcyclopentyl]-6,10-dimethyl-15-oxatricyclo[10.2.1.01,6]pentadec-13-ene-7,11-dione
| Internal ID | 5a857246-fefd-49ab-8bd6-ce15e9cac8ae |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | 3,12-dihydroxy-10-[3-(1-hydroxy-2,3-dimethylbutyl)-2-methylcyclopentyl]-6,10-dimethyl-15-oxatricyclo[10.2.1.01,6]pentadec-13-ene-7,11-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O6/c1-16(2)17(3)23(31)20-7-8-21(18(20)4)25(5)11-10-22(30)26(6)12-9-19(29)15-27(26)13-14-28(33,34-27)24(25)32/h13-14,16-21,23,29,31,33H,7-12,15H2,1-6H3 |
| InChI Key | QSKJBXZZOXFMNA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O6 |
| Molecular Weight | 476.60 g/mol |
| Exact Mass | 476.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.80 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3,12-Dihydroxy-10-[3-(1-hydroxy-2,3-dimethylbutyl)-2-methylcyclopentyl]-6,10-dimethyl-15-oxatricyclo[10.2.1.01,6]pentadec-13-ene-7,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/e4674430-862e-11ee-a272-8b461590496f.jpg "2D Structure of 3,12-Dihydroxy-10-[3-(1-hydroxy-2,3-dimethylbutyl)-2-methylcyclopentyl]-6,10-dimethyl-15-oxatricyclo[10.2.1.01,6]pentadec-13-ene-7,11-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9824 | 98.24% |
| Caco-2 | - | 0.5908 | 59.08% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7757 | 77.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8675 | 86.75% |
| OATP1B3 inhibitior | + | 0.8615 | 86.15% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8608 | 86.08% |
| BSEP inhibitior | - | 0.4575 | 45.75% |
| P-glycoprotein inhibitior | - | 0.4797 | 47.97% |
| P-glycoprotein substrate | - | 0.5164 | 51.64% |
| CYP3A4 substrate | + | 0.6975 | 69.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8333 | 83.33% |
| CYP3A4 inhibition | - | 0.6305 | 63.05% |
| CYP2C9 inhibition | - | 0.8671 | 86.71% |
| CYP2C19 inhibition | - | 0.8312 | 83.12% |
| CYP2D6 inhibition | - | 0.9679 | 96.79% |
| CYP1A2 inhibition | - | 0.7788 | 77.88% |
| CYP2C8 inhibition | - | 0.5772 | 57.72% |
| CYP inhibitory promiscuity | - | 0.9702 | 97.02% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5606 | 56.06% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9484 | 94.84% |
| Skin irritation | + | 0.5429 | 54.29% |
| Skin corrosion | - | 0.8682 | 86.82% |
| Ames mutagenesis | - | 0.6870 | 68.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7293 | 72.93% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6020 | 60.20% |
| skin sensitisation | - | 0.8342 | 83.42% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7377 | 73.77% |
| Acute Oral Toxicity (c) | I | 0.6971 | 69.71% |
| Estrogen receptor binding | + | 0.7489 | 74.89% |
| Androgen receptor binding | + | 0.7638 | 76.38% |
| Thyroid receptor binding | + | 0.5393 | 53.93% |
| Glucocorticoid receptor binding | + | 0.7832 | 78.32% |
| Aromatase binding | + | 0.6484 | 64.84% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7791 | 77.91% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9857 | 98.57% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.12% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.32% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.49% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.14% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.63% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.95% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.25% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.83% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.34% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.14% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.07% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.89% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.14% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.90% | 90.17% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.47% | 93.04% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.93% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.76% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.58% | 96.77% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.03% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.35% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.26% | 93.56% |
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 | 162814860 |
| LOTUS | LTS0163770 |
| wikiData | Q104196154 |