Conidiogenone
| Internal ID | 4b324202-590d-4b84-94f1-77437aef07ec |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,2R,3R,6R,9S,10R,14R)-3-hydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,6.010,14]pentadecan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O2/c1-12-14(21)10-15(22)19(5)7-6-13-16-17(2,3)8-9-18(16,4)11-20(12,13)19/h12-14,16,21H,6-11H2,1-5H3/t12-,13-,14+,16+,18+,19-,20-/m0/s1 |
| InChI Key | VXPSMCORCRBNAO-TYVLEIALSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.21 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| (-)-conidiogenone |
| CHEBI:189095 |
| (1R,2R,4aR,6aS,6bR,9aR,10aR)-2-hydroxy-1,4a,7,7,9a-pentamethyldodecahydropentaleno[1,2-c]inden-4(1H)-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.8171 | 81.71% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5720 | 57.20% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.9049 | 90.49% |
| OATP1B3 inhibitior | + | 0.9692 | 96.92% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.5895 | 58.95% |
| P-glycoprotein inhibitior | - | 0.7818 | 78.18% |
| P-glycoprotein substrate | - | 0.8013 | 80.13% |
| CYP3A4 substrate | + | 0.6142 | 61.42% |
| CYP2C9 substrate | + | 0.5115 | 51.15% |
| CYP2D6 substrate | - | 0.7522 | 75.22% |
| CYP3A4 inhibition | - | 0.9448 | 94.48% |
| CYP2C9 inhibition | - | 0.8307 | 83.07% |
| CYP2C19 inhibition | - | 0.8765 | 87.65% |
| CYP2D6 inhibition | - | 0.9726 | 97.26% |
| CYP1A2 inhibition | - | 0.5857 | 58.57% |
| CYP2C8 inhibition | - | 0.8791 | 87.91% |
| CYP inhibitory promiscuity | - | 0.9746 | 97.46% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6085 | 60.85% |
| Eye corrosion | - | 0.9663 | 96.63% |
| Eye irritation | - | 0.8751 | 87.51% |
| Skin irritation | + | 0.8053 | 80.53% |
| Skin corrosion | - | 0.9090 | 90.90% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6630 | 66.30% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6001 | 60.01% |
| skin sensitisation | + | 0.5436 | 54.36% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.7782 | 77.82% |
| Acute Oral Toxicity (c) | III | 0.6628 | 66.28% |
| Estrogen receptor binding | + | 0.8355 | 83.55% |
| Androgen receptor binding | + | 0.6767 | 67.67% |
| Thyroid receptor binding | + | 0.7126 | 71.26% |
| Glucocorticoid receptor binding | + | 0.7403 | 74.03% |
| Aromatase binding | + | 0.6547 | 65.47% |
| PPAR gamma | - | 0.6400 | 64.00% |
| Honey bee toxicity | - | 0.9091 | 90.91% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8902 | 89.02% |
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 | 97.04% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.68% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.40% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.36% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.03% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.03% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.61% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.74% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.66% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.78% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.59% | 96.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.70% | 82.69% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.14% | 97.05% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.57% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.40% | 90.71% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 80.64% | 95.69% |
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 | 10892066 |
| LOTUS | LTS0012911 |
| wikiData | Q105298671 |