Cyrneine A
| Internal ID | 8e1406ff-26ee-4348-a443-c39a4ac1bf85 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3R,3aR,5aR,6S)-3,6-dihydroxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O3/c1-12(2)14-10-17(23)20(4)8-7-19(3)15(18(14)20)6-5-13(11-21)9-16(19)22/h5-6,11-12,16-17,22-23H,7-10H2,1-4H3/t16-,17+,19+,20-/m0/s1 |
| InChI Key | IXBCZHOTZLYJDA-CUDHKJQZSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.33 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (3R,3aR,5aR,6S)-3,6-dihydroxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde |
| CHEMBL439371 |
| CHEBI:168122 |
| LMPR0104260001 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7885 | 78.85% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7735 | 77.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8563 | 85.63% |
| OATP1B3 inhibitior | + | 0.9715 | 97.15% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7351 | 73.51% |
| P-glycoprotein inhibitior | - | 0.8495 | 84.95% |
| P-glycoprotein substrate | - | 0.7539 | 75.39% |
| CYP3A4 substrate | + | 0.5414 | 54.14% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8355 | 83.55% |
| CYP3A4 inhibition | - | 0.8846 | 88.46% |
| CYP2C9 inhibition | - | 0.7717 | 77.17% |
| CYP2C19 inhibition | - | 0.8628 | 86.28% |
| CYP2D6 inhibition | - | 0.9414 | 94.14% |
| CYP1A2 inhibition | - | 0.8020 | 80.20% |
| CYP2C8 inhibition | - | 0.8809 | 88.09% |
| CYP inhibitory promiscuity | - | 0.8432 | 84.32% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5400 | 54.00% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9721 | 97.21% |
| Skin irritation | + | 0.6662 | 66.62% |
| Skin corrosion | - | 0.9555 | 95.55% |
| Ames mutagenesis | - | 0.7537 | 75.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7656 | 76.56% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5899 | 58.99% |
| skin sensitisation | + | 0.4724 | 47.24% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6616 | 66.16% |
| Acute Oral Toxicity (c) | III | 0.5796 | 57.96% |
| Estrogen receptor binding | - | 0.5204 | 52.04% |
| Androgen receptor binding | - | 0.5581 | 55.81% |
| Thyroid receptor binding | + | 0.8326 | 83.26% |
| Glucocorticoid receptor binding | + | 0.6812 | 68.12% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5634 | 56.34% |
| Honey bee toxicity | - | 0.8339 | 83.39% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9878 | 98.78% |
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 | 96.26% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.36% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.10% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.77% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.54% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.75% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.13% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.35% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.22% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.21% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12000424 |
| LOTUS | LTS0015794 |
| wikiData | Q77506182 |