Unii-9X6I4D5fvq
| Internal ID | edf8ad74-949e-4a46-b61e-b62d584df205 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | (3R,5S,6R,12S,16R)-3-(furan-3-yl)-6,12,16-trimethyl-2,8,14,17-tetraoxapentacyclo[7.6.1.13,9.01,12.05,16]heptadecane-7,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H22O7/c1-11-13-8-18(12-4-7-23-9-12)26-19-10-24-15(22)16(19,2)5-6-20(27-18,17(13,19)3)25-14(11)21/h4,7,9,11,13H,5-6,8,10H2,1-3H3/t11-,13+,16-,17-,18-,19?,20?/m1/s1 |
| InChI Key | MIZCOUBLUGPQEO-FPASHFTESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H22O7 |
| Molecular Weight | 374.40 g/mol |
| Exact Mass | 374.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 84.20 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.49 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| UNII-9X6I4D5FVQ |
| BRN 5640088 |
| 9X6I4D5FVQ |
| 94978-16-2 |
| (3a1R,5R,6aS,7R,11aS)-5-(furan-3-yl)-3a1,7,11a-trimethylhexahydro-3H-5,9a-epoxyfuro[3,4-f]pyrano[4,3,2-de]chromene-1,8(3a1H,10H)-dione |
| 5,9a-Epoxy-3H,9aH-furo(3,4-f)pyrano(4,3,2-de)(1)benzopyran-1,8(7H,10H)-dione, hexahydro-5-(3-furanyl)-7,9b,11a-trimethyl-, (5R-(3aS*,5-alpha,6a-beta,7-alpha,9a-alpha,9b-beta,11a-alpha))- |
| (3R,5S,6R,12S,16R)-3-(furan-3-yl)-6,12,16-trimethyl-2,8,14,17-tetraoxapentacyclo[7.6.1.13,9.01,12.05,16]heptadecane-7,13-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9811 | 98.11% |
| Caco-2 | + | 0.6164 | 61.64% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8213 | 82.13% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.8749 | 87.49% |
| OATP1B3 inhibitior | + | 0.9531 | 95.31% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5686 | 56.86% |
| P-glycoprotein inhibitior | - | 0.5751 | 57.51% |
| P-glycoprotein substrate | - | 0.5623 | 56.23% |
| CYP3A4 substrate | + | 0.6469 | 64.69% |
| CYP2C9 substrate | - | 0.6349 | 63.49% |
| CYP2D6 substrate | - | 0.8447 | 84.47% |
| CYP3A4 inhibition | - | 0.6016 | 60.16% |
| CYP2C9 inhibition | - | 0.9050 | 90.50% |
| CYP2C19 inhibition | - | 0.8966 | 89.66% |
| CYP2D6 inhibition | - | 0.9568 | 95.68% |
| CYP1A2 inhibition | - | 0.8280 | 82.80% |
| CYP2C8 inhibition | - | 0.6470 | 64.70% |
| CYP inhibitory promiscuity | - | 0.9216 | 92.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5780 | 57.80% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9238 | 92.38% |
| Skin irritation | - | 0.7203 | 72.03% |
| Skin corrosion | - | 0.8838 | 88.38% |
| Ames mutagenesis | - | 0.5570 | 55.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4929 | 49.29% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5730 | 57.30% |
| skin sensitisation | - | 0.9310 | 93.10% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5797 | 57.97% |
| Acute Oral Toxicity (c) | III | 0.4486 | 44.86% |
| Estrogen receptor binding | + | 0.8386 | 83.86% |
| Androgen receptor binding | + | 0.7684 | 76.84% |
| Thyroid receptor binding | + | 0.6643 | 66.43% |
| Glucocorticoid receptor binding | + | 0.6819 | 68.19% |
| Aromatase binding | + | 0.7291 | 72.91% |
| PPAR gamma | + | 0.7174 | 71.74% |
| Honey bee toxicity | - | 0.7995 | 79.95% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9855 | 98.55% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.76% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.60% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.67% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.53% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.30% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.88% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.37% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.93% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.59% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.17% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.07% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.13% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.71% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.75% | 97.25% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.47% | 95.71% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 80.28% | 92.51% |
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 | 3086407 |
| LOTUS | LTS0274878 |
| wikiData | Q105165297 |