Sporogen AO I; 13-Deoxyphomenone.
| Internal ID | a040380e-324d-4b4a-a0a0-52201a1d3bdb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 6-hydroxy-7,7a-dimethyl-1a-prop-1-en-2-yl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O3/c1-8(2)15-12(17)7-10-5-6-11(16)9(3)14(10,4)13(15)18-15/h7,9,11,13,16H,1,5-6H2,2-4H3 |
| InChI Key | PCBDXYONDOCJPR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H20O3 |
| Molecular Weight | 248.32 g/mol |
| Exact Mass | 248.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.01 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| Sporogen AO I; 13-Deoxyphomenone. |
| BS-1307 |
| 6-Hydroxy-7,7a-dimethyl-1a-(prop-1-en-2-yl)-4,5,6,7,7a,7b-hexahydronaphtho[1,2-b]oxiren-2(1aH)-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.6377 | 63.77% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5745 | 57.45% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.8821 | 88.21% |
| OATP1B3 inhibitior | + | 0.9693 | 96.93% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9408 | 94.08% |
| P-glycoprotein inhibitior | - | 0.9312 | 93.12% |
| P-glycoprotein substrate | - | 0.7940 | 79.40% |
| CYP3A4 substrate | + | 0.6108 | 61.08% |
| CYP2C9 substrate | - | 0.7859 | 78.59% |
| CYP2D6 substrate | - | 0.8653 | 86.53% |
| CYP3A4 inhibition | - | 0.6817 | 68.17% |
| CYP2C9 inhibition | - | 0.8281 | 82.81% |
| CYP2C19 inhibition | - | 0.7474 | 74.74% |
| CYP2D6 inhibition | - | 0.9140 | 91.40% |
| CYP1A2 inhibition | - | 0.6522 | 65.22% |
| CYP2C8 inhibition | - | 0.9057 | 90.57% |
| CYP inhibitory promiscuity | - | 0.9116 | 91.16% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5505 | 55.05% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.9774 | 97.74% |
| Skin irritation | - | 0.5301 | 53.01% |
| Skin corrosion | - | 0.8929 | 89.29% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5868 | 58.68% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5877 | 58.77% |
| skin sensitisation | - | 0.6196 | 61.96% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5912 | 59.12% |
| Acute Oral Toxicity (c) | III | 0.5322 | 53.22% |
| Estrogen receptor binding | - | 0.5603 | 56.03% |
| Androgen receptor binding | + | 0.6667 | 66.67% |
| Thyroid receptor binding | + | 0.5168 | 51.68% |
| Glucocorticoid receptor binding | - | 0.5504 | 55.04% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.6259 | 62.59% |
| Honey bee toxicity | - | 0.8383 | 83.83% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8566 | 85.66% |
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 | 97.84% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.44% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.34% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.52% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.40% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.30% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.32% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.46% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.31% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.89% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.67% | 96.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.15% | 92.94% |
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 | 3829869 |
| LOTUS | LTS0079872 |
| wikiData | Q104194267 |