(1R,4R,6R,9S,12S,17R)-4,9-dihydroxy-3,14-dimethyl-6-prop-1-en-2-yl-11,16,18-trioxatetracyclo[7.6.2.11,4.012,17]octadeca-2,14-dien-10-one
| Internal ID | 830252b6-7c29-4d89-81ab-359c042fcc8d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1R,4R,6R,9S,12S,17R)-4,9-dihydroxy-3,14-dimethyl-6-prop-1-en-2-yl-11,16,18-trioxatetracyclo[7.6.2.11,4.012,17]octadeca-2,14-dien-10-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O6/c1-11(2)14-5-6-19(22)16-15(24-17(19)21)7-12(3)8-18(25-16)9-13(4)20(23,10-14)26-18/h8-9,14-16,22-23H,1,5-7,10H2,2-4H3/t14-,15+,16-,18-,19+,20-/m1/s1 |
| InChI Key | QDPDDMCNXBABDH-HEMOKCEJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.12 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,4R,6R,9S,12S,17R)-4,9-dihydroxy-3,14-dimethyl-6-prop-1-en-2-yl-11,16,18-trioxatetracyclo[7.6.2.11,4.012,17]octadeca-2,14-dien-10-one](https://plantaedb.com/storage/docs/compounds/2023/11/f5714810-85dd-11ee-b605-7fca0b3ea9cc.jpg "2D Structure of (1R,4R,6R,9S,12S,17R)-4,9-dihydroxy-3,14-dimethyl-6-prop-1-en-2-yl-11,16,18-trioxatetracyclo[7.6.2.11,4.012,17]octadeca-2,14-dien-10-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9758 | 97.58% |
| Caco-2 | + | 0.5480 | 54.80% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5667 | 56.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9270 | 92.70% |
| OATP1B3 inhibitior | + | 0.8919 | 89.19% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7071 | 70.71% |
| BSEP inhibitior | - | 0.5844 | 58.44% |
| P-glycoprotein inhibitior | - | 0.8024 | 80.24% |
| P-glycoprotein substrate | - | 0.5543 | 55.43% |
| CYP3A4 substrate | + | 0.6428 | 64.28% |
| CYP2C9 substrate | - | 0.8006 | 80.06% |
| CYP2D6 substrate | - | 0.8565 | 85.65% |
| CYP3A4 inhibition | - | 0.7727 | 77.27% |
| CYP2C9 inhibition | - | 0.7686 | 76.86% |
| CYP2C19 inhibition | - | 0.7430 | 74.30% |
| CYP2D6 inhibition | - | 0.9535 | 95.35% |
| CYP1A2 inhibition | + | 0.5755 | 57.55% |
| CYP2C8 inhibition | - | 0.7419 | 74.19% |
| CYP inhibitory promiscuity | - | 0.9625 | 96.25% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4698 | 46.98% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9544 | 95.44% |
| Skin irritation | + | 0.5980 | 59.80% |
| Skin corrosion | - | 0.9081 | 90.81% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6256 | 62.56% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8164 | 81.64% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.8172 | 81.72% |
| Acute Oral Toxicity (c) | III | 0.2964 | 29.64% |
| Estrogen receptor binding | + | 0.8605 | 86.05% |
| Androgen receptor binding | + | 0.5686 | 56.86% |
| Thyroid receptor binding | + | 0.7314 | 73.14% |
| Glucocorticoid receptor binding | + | 0.8668 | 86.68% |
| Aromatase binding | + | 0.7424 | 74.24% |
| PPAR gamma | + | 0.7444 | 74.44% |
| Honey bee toxicity | - | 0.8501 | 85.01% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9781 | 97.81% |
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 | 93.61% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.20% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.11% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.36% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.22% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.72% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.16% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.28% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.88% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.49% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.59% | 97.14% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.54% | 86.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.14% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.98% | 93.03% |
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 | 46201672 |
| LOTUS | LTS0090122 |
| wikiData | Q105218912 |