Manginoid D
| Internal ID | 01bd691f-eac2-4cf9-a5cb-f78304b9df4c |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (1'R,3R,3aS,5R,5'S)-1',3-dihydroxy-3,7-dimethylspiro[2,3a,4,6-tetrahydro-1H-indene-5,3'-6-oxabicyclo[3.2.1]octane]-2',4'-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H22O5/c1-9-5-16(6-11-10(9)3-4-15(11,2)20)13(18)12-7-17(21,8-22-12)14(16)19/h11-12,20-21H,3-8H2,1-2H3/t11-,12-,15+,16-,17+/m0/s1 |
| InChI Key | FUHJNJAAVSURSB-DSCSFJNRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H22O5 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 0.92 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| (1'R,3R,3aS,5R,5'S)-1',3-dihydroxy-3,7-dimethylspiro[2,3a,4,6-tetrahydro-1H-indene-5,3'-6-oxabicyclo[3.2.1]octane]-2',4'-dione |
| (1'R,3R,3aS,5R,5'S)-1',3-dihydroxy-3,7-dimethylspiro(2,3a,4,6-tetrahydro-1H-indene-5,3'-6-oxabicyclo(3.2.1)octane)-2',4'-dione |
| RefChem:155624 |
| CHEBI:216739 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.7017 | 70.17% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8374 | 83.74% |
| OATP2B1 inhibitior | - | 0.8515 | 85.15% |
| OATP1B1 inhibitior | + | 0.8974 | 89.74% |
| OATP1B3 inhibitior | + | 0.9847 | 98.47% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6431 | 64.31% |
| BSEP inhibitior | - | 0.8690 | 86.90% |
| P-glycoprotein inhibitior | - | 0.9035 | 90.35% |
| P-glycoprotein substrate | - | 0.8176 | 81.76% |
| CYP3A4 substrate | + | 0.6393 | 63.93% |
| CYP2C9 substrate | - | 0.7972 | 79.72% |
| CYP2D6 substrate | - | 0.8195 | 81.95% |
| CYP3A4 inhibition | - | 0.8305 | 83.05% |
| CYP2C9 inhibition | - | 0.8216 | 82.16% |
| CYP2C19 inhibition | - | 0.9020 | 90.20% |
| CYP2D6 inhibition | - | 0.9342 | 93.42% |
| CYP1A2 inhibition | - | 0.8210 | 82.10% |
| CYP2C8 inhibition | - | 0.8482 | 84.82% |
| CYP inhibitory promiscuity | - | 0.9401 | 94.01% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4780 | 47.80% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.8119 | 81.19% |
| Skin irritation | + | 0.5659 | 56.59% |
| Skin corrosion | - | 0.9248 | 92.48% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7310 | 73.10% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5283 | 52.83% |
| skin sensitisation | - | 0.8994 | 89.94% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.6802 | 68.02% |
| Acute Oral Toxicity (c) | III | 0.4140 | 41.40% |
| Estrogen receptor binding | + | 0.6988 | 69.88% |
| Androgen receptor binding | + | 0.6653 | 66.53% |
| Thyroid receptor binding | + | 0.5972 | 59.72% |
| Glucocorticoid receptor binding | + | 0.8362 | 83.62% |
| Aromatase binding | + | 0.5521 | 55.21% |
| PPAR gamma | - | 0.7290 | 72.90% |
| Honey bee toxicity | - | 0.8779 | 87.79% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9853 | 98.53% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.11% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.01% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.52% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.77% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.72% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.58% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.59% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.88% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.05% | 94.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.52% | 89.63% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.74% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.67% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.41% | 97.14% |
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 | 139591102 |
| LOTUS | LTS0259304 |
| wikiData | Q105001710 |