Hymenopsin A
| Internal ID | ecdd803d-4487-43a5-8d5a-c321865bd9fd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,3R,6S,7S,10R,15R,16R,20R)-7,16-bis(hydroxymethyl)-16,20-dimethyl-4,8-dioxahexacyclo[10.8.0.03,5.03,10.07,9.015,20]icos-12-ene-6,10-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O6/c1-18(10-23)6-3-7-19(2)13-9-22-16(27-22)15(25)20(11-24)17(28-20)21(22,26)8-12(13)4-5-14(18)19/h4,13-17,23-26H,3,5-11H2,1-2H3/t13-,14-,15-,16?,17?,18-,19+,20-,21+,22+/m0/s1 |
| InChI Key | OYLVOLOSQHRPLK-WRXMSMRBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H32O6 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.90 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| RefChem:923184 |
| CHEBI:197542 |
| (1S,3R,6S,7S,10R,15R,16R,20R)-7,16-bis(hydroxymethyl)-16,20-dimethyl-4,8-dioxahexacyclo[10.8.0.03,5.03,10.07,9.015,20]icos-12-ene-6,10-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9233 | 92.33% |
| Caco-2 | - | 0.5623 | 56.23% |
| Blood Brain Barrier | + | 0.6677 | 66.77% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5733 | 57.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8558 | 85.58% |
| OATP1B3 inhibitior | + | 0.9288 | 92.88% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5396 | 53.96% |
| BSEP inhibitior | - | 0.5124 | 51.24% |
| P-glycoprotein inhibitior | - | 0.8756 | 87.56% |
| P-glycoprotein substrate | - | 0.5785 | 57.85% |
| CYP3A4 substrate | + | 0.6534 | 65.34% |
| CYP2C9 substrate | - | 0.7847 | 78.47% |
| CYP2D6 substrate | - | 0.7680 | 76.80% |
| CYP3A4 inhibition | - | 0.9084 | 90.84% |
| CYP2C9 inhibition | - | 0.8256 | 82.56% |
| CYP2C19 inhibition | - | 0.8327 | 83.27% |
| CYP2D6 inhibition | - | 0.9201 | 92.01% |
| CYP1A2 inhibition | - | 0.8617 | 86.17% |
| CYP2C8 inhibition | + | 0.4589 | 45.89% |
| CYP inhibitory promiscuity | - | 0.9341 | 93.41% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5648 | 56.48% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9758 | 97.58% |
| Skin irritation | - | 0.6347 | 63.47% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4135 | 41.35% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6864 | 68.64% |
| skin sensitisation | - | 0.8552 | 85.52% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7222 | 72.22% |
| Acute Oral Toxicity (c) | III | 0.5486 | 54.86% |
| Estrogen receptor binding | + | 0.8174 | 81.74% |
| Androgen receptor binding | + | 0.7281 | 72.81% |
| Thyroid receptor binding | + | 0.6602 | 66.02% |
| Glucocorticoid receptor binding | + | 0.7707 | 77.07% |
| Aromatase binding | + | 0.6992 | 69.92% |
| PPAR gamma | + | 0.5893 | 58.93% |
| Honey bee toxicity | - | 0.8617 | 86.17% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8888 | 88.88% |
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 | 98.45% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.44% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.71% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.19% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.47% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.74% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.71% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.27% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.21% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.85% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.53% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.78% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.05% | 99.43% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.43% | 92.62% |
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 | 139583086 |
| LOTUS | LTS0040957 |
| wikiData | Q76430973 |