Conidiogenone D
| Internal ID | e1d7cb74-aeb3-468d-985d-9737568432bd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,2R,6S,9R,10R,11S,13S,14S)-13-hydroxy-11-methoxy-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O3/c1-12-6-7-14(21)18(3)9-8-13-16-17(2,11-20(12,13)18)15(22)10-19(16,4)23-5/h6-7,12-13,15-16,22H,8-11H2,1-5H3/t12-,13-,15+,16-,17-,18-,19+,20-/m1/s1 |
| InChI Key | CZARTLVUATUXRJ-ABMKFVPVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.36 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEBI:197691 |
| (1R,2R,6S,9R,10R,11S,13S,14S)-13-hydroxy-11-methoxy-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8363 | 83.63% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6951 | 69.51% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.9167 | 91.67% |
| OATP1B3 inhibitior | + | 0.9465 | 94.65% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.5661 | 56.61% |
| P-glycoprotein inhibitior | - | 0.8780 | 87.80% |
| P-glycoprotein substrate | - | 0.7479 | 74.79% |
| CYP3A4 substrate | + | 0.6941 | 69.41% |
| CYP2C9 substrate | - | 0.8285 | 82.85% |
| CYP2D6 substrate | - | 0.8726 | 87.26% |
| CYP3A4 inhibition | - | 0.8577 | 85.77% |
| CYP2C9 inhibition | - | 0.8006 | 80.06% |
| CYP2C19 inhibition | - | 0.8729 | 87.29% |
| CYP2D6 inhibition | - | 0.9769 | 97.69% |
| CYP1A2 inhibition | - | 0.7526 | 75.26% |
| CYP2C8 inhibition | - | 0.6539 | 65.39% |
| CYP inhibitory promiscuity | - | 0.9769 | 97.69% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5284 | 52.84% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9606 | 96.06% |
| Skin irritation | + | 0.6117 | 61.17% |
| Skin corrosion | - | 0.9576 | 95.76% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3871 | 38.71% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5637 | 56.37% |
| skin sensitisation | - | 0.6850 | 68.50% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5625 | 56.25% |
| Acute Oral Toxicity (c) | II | 0.3891 | 38.91% |
| Estrogen receptor binding | + | 0.7708 | 77.08% |
| Androgen receptor binding | + | 0.7247 | 72.47% |
| Thyroid receptor binding | + | 0.8040 | 80.40% |
| Glucocorticoid receptor binding | + | 0.7415 | 74.15% |
| Aromatase binding | + | 0.6024 | 60.24% |
| PPAR gamma | - | 0.6177 | 61.77% |
| Honey bee toxicity | - | 0.7976 | 79.76% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9261 | 92.61% |
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 | 92.98% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.69% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.45% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 92.28% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.08% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.07% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.30% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.06% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.02% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.74% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.59% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.72% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.72% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.73% | 91.07% |
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 | 139583133 |
| LOTUS | LTS0047270 |
| wikiData | Q75053334 |