Coralloidin A
| Internal ID | e789893e-0782-4cbe-9252-13c48e42ef81 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(2R,5R,8aR)-5,8a-dimethyl-3-propan-2-ylidene-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate |
| SMILES (Canonical) | CC1CCCC2(C1=CC(=C(C)C)C(C2)OC(=O)C)C |
| SMILES (Isomeric) | C[C@@H]1CCC[C@]2(C1=CC(=C(C)C)[C@@H](C2)OC(=O)C)C |
| InChI | InChI=1S/C17H26O2/c1-11(2)14-9-15-12(3)7-6-8-17(15,5)10-16(14)19-13(4)18/h9,12,16H,6-8,10H2,1-5H3/t12-,16-,17-/m1/s1 |
| InChI Key | YHLAHQMPSSWXLH-CSMYWGQOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H26O2 |
| Molecular Weight | 262.40 g/mol |
| Exact Mass | 262.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.41 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| Coralloidin A |
| [(2R,5R,8aR)-5,8a-dimethyl-3-propan-2-ylidene-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate |
| (2R)-1,2,3,5,6,7,8,8a-Octahydro-5alpha,8abeta-dimethyl-3-(1-methylethylidene)naphthalen-2beta-ol acetate |
| DTXSID60909686 |
| 5,8a-Dimethyl-3-(propan-2-ylidene)-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl acetate |
| 2-Naphthalenol, 1,2,3,5,6,7,8,8a-octahydro-5,8a-dimethyl-3-(1-methylethylidene)-, acetate, (2R,5R,8aR)- |
| 2-Naphthalenol, 1,2,3,5,6,7,8,8a-octahydro-5,8a-dimethyl-3-(1-methylethylidene)-, acetate, (2R-(2alpha,5beta,8aalpha))- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8259 | 82.59% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7182 | 71.82% |
| OATP2B1 inhibitior | - | 0.8525 | 85.25% |
| OATP1B1 inhibitior | + | 0.9164 | 91.64% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.6472 | 64.72% |
| P-glycoprotein inhibitior | - | 0.8405 | 84.05% |
| P-glycoprotein substrate | - | 0.8487 | 84.87% |
| CYP3A4 substrate | + | 0.6078 | 60.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8793 | 87.93% |
| CYP3A4 inhibition | - | 0.8326 | 83.26% |
| CYP2C9 inhibition | - | 0.8546 | 85.46% |
| CYP2C19 inhibition | + | 0.7404 | 74.04% |
| CYP2D6 inhibition | - | 0.9432 | 94.32% |
| CYP1A2 inhibition | - | 0.8654 | 86.54% |
| CYP2C8 inhibition | - | 0.7344 | 73.44% |
| CYP inhibitory promiscuity | - | 0.8356 | 83.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9243 | 92.43% |
| Carcinogenicity (trinary) | Non-required | 0.4710 | 47.10% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | + | 0.5106 | 51.06% |
| Skin corrosion | - | 0.9867 | 98.67% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4291 | 42.91% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5967 | 59.67% |
| skin sensitisation | + | 0.6846 | 68.46% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6830 | 68.30% |
| Acute Oral Toxicity (c) | III | 0.8704 | 87.04% |
| Estrogen receptor binding | + | 0.5995 | 59.95% |
| Androgen receptor binding | - | 0.5667 | 56.67% |
| Thyroid receptor binding | + | 0.5727 | 57.27% |
| Glucocorticoid receptor binding | + | 0.5398 | 53.98% |
| Aromatase binding | - | 0.6926 | 69.26% |
| PPAR gamma | - | 0.5995 | 59.95% |
| Honey bee toxicity | - | 0.8473 | 84.73% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5345 | 53.45% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 | 97.72% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.42% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.10% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.51% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.01% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.24% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.51% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.17% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.05% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.21% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.58% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.46% | 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 | 184529 |
| LOTUS | LTS0156754 |
| wikiData | Q82879338 |