Dechlorogreensporone D
| Internal ID | 58707cc1-7983-4441-9a9e-1eacdbbfd92c |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4S,7S,10E)-7,16-dihydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),10,15,17-tetraene-2,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H24O6/c1-12-7-8-14(20)5-3-4-6-15(21)9-13-10-16(22)11-17(24-2)18(13)19(23)25-12/h4,6,10-12,14,20,22H,3,5,7-9H2,1-2H3/b6-4+/t12-,14-/m0/s1 |
| InChI Key | AJAHNUHXZJOCEI-JRCXTIHVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H24O6 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.55 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEMBL3334714 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9856 | 98.56% |
| Caco-2 | + | 0.5323 | 53.23% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7674 | 76.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8965 | 89.65% |
| OATP1B3 inhibitior | + | 0.9248 | 92.48% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9571 | 95.71% |
| BSEP inhibitior | + | 0.5696 | 56.96% |
| P-glycoprotein inhibitior | - | 0.7004 | 70.04% |
| P-glycoprotein substrate | - | 0.7689 | 76.89% |
| CYP3A4 substrate | + | 0.6325 | 63.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8557 | 85.57% |
| CYP3A4 inhibition | + | 0.5338 | 53.38% |
| CYP2C9 inhibition | - | 0.9183 | 91.83% |
| CYP2C19 inhibition | - | 0.7836 | 78.36% |
| CYP2D6 inhibition | - | 0.8642 | 86.42% |
| CYP1A2 inhibition | + | 0.7645 | 76.45% |
| CYP2C8 inhibition | - | 0.6023 | 60.23% |
| CYP inhibitory promiscuity | - | 0.9507 | 95.07% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8755 | 87.55% |
| Carcinogenicity (trinary) | Non-required | 0.7139 | 71.39% |
| Eye corrosion | - | 0.9802 | 98.02% |
| Eye irritation | - | 0.9575 | 95.75% |
| Skin irritation | - | 0.7697 | 76.97% |
| Skin corrosion | - | 0.9455 | 94.55% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6840 | 68.40% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5052 | 50.52% |
| skin sensitisation | - | 0.8422 | 84.22% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6627 | 66.27% |
| Acute Oral Toxicity (c) | II | 0.3643 | 36.43% |
| Estrogen receptor binding | - | 0.5052 | 50.52% |
| Androgen receptor binding | + | 0.6583 | 65.83% |
| Thyroid receptor binding | - | 0.6863 | 68.63% |
| Glucocorticoid receptor binding | + | 0.7079 | 70.79% |
| Aromatase binding | + | 0.6193 | 61.93% |
| PPAR gamma | + | 0.5477 | 54.77% |
| Honey bee toxicity | - | 0.8559 | 85.59% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5949 | 59.49% |
| Fish aquatic toxicity | + | 0.9848 | 98.48% |
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 | 99.15% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.55% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.89% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.76% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.89% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.26% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.96% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.71% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.73% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.34% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.89% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.69% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.78% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.19% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.95% | 96.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.83% | 94.45% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.41% | 99.18% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.02% | 95.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.86% | 96.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.70% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.38% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.20% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.97% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.49% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.29% | 99.23% |
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 | 118713991 |
| LOTUS | LTS0256844 |
| wikiData | Q77279590 |