Rameswaralide
| Internal ID | 1189305b-d4d4-4314-843d-dfd4859c6067 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | methyl (1R,3S,7R,8S,13R,15S,16R)-5,15-dihydroxy-15-methyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24O7/c1-8(2)9-6-12(22)16(20(25)27-4)15-10(9)5-11-14-13(28-19(11)24)7-21(3,26)17(14)18(15)23/h5,9-10,13-15,17,22,26H,1,6-7H2,2-4H3/t9-,10-,13+,14+,15-,17-,21-/m0/s1 |
| InChI Key | NSVSSGLMENBGNB-OMGQYEMHSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C21H24O7 |
| Molecular Weight | 388.40 g/mol |
| Exact Mass | 388.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.62 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | - | 0.6257 | 62.57% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5561 | 55.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8499 | 84.99% |
| OATP1B3 inhibitior | + | 0.9134 | 91.34% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7955 | 79.55% |
| P-glycoprotein inhibitior | - | 0.5934 | 59.34% |
| P-glycoprotein substrate | - | 0.5423 | 54.23% |
| CYP3A4 substrate | + | 0.6896 | 68.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9033 | 90.33% |
| CYP3A4 inhibition | - | 0.7002 | 70.02% |
| CYP2C9 inhibition | - | 0.8809 | 88.09% |
| CYP2C19 inhibition | - | 0.9123 | 91.23% |
| CYP2D6 inhibition | - | 0.9474 | 94.74% |
| CYP1A2 inhibition | - | 0.7474 | 74.74% |
| CYP2C8 inhibition | + | 0.5623 | 56.23% |
| CYP inhibitory promiscuity | - | 0.9288 | 92.88% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4560 | 45.60% |
| Eye corrosion | - | 0.9770 | 97.70% |
| Eye irritation | - | 0.8683 | 86.83% |
| Skin irritation | - | 0.5848 | 58.48% |
| Skin corrosion | - | 0.9062 | 90.62% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7196 | 71.96% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.6013 | 60.13% |
| skin sensitisation | - | 0.7377 | 73.77% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.8988 | 89.88% |
| Acute Oral Toxicity (c) | II | 0.3476 | 34.76% |
| Estrogen receptor binding | + | 0.7096 | 70.96% |
| Androgen receptor binding | + | 0.6094 | 60.94% |
| Thyroid receptor binding | - | 0.5255 | 52.55% |
| Glucocorticoid receptor binding | + | 0.7726 | 77.26% |
| Aromatase binding | - | 0.6587 | 65.87% |
| PPAR gamma | + | 0.6098 | 60.98% |
| Honey bee toxicity | - | 0.7819 | 78.19% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9674 | 96.74% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.04% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.84% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.16% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.99% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.93% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.35% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.61% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.20% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.74% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.14% | 91.49% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.50% | 97.28% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.40% | 94.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.36% | 95.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.68% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.00% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.83% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.59% | 89.00% |
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 | 54704072 |
| LOTUS | LTS0200778 |
| wikiData | Q105185269 |