2a,8a-epoxy-epi-deacetylgriseusin B
| Internal ID | c1a581da-3414-4fac-b6c7-d19123352595 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 2-[(1R,3'R,4'S,6'R,10S,11S,13S)-3',4',7-trihydroxy-6'-methyl-2,9-dioxospiro[12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-11,2'-oxane]-13-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H20O10/c1-8-5-12(22)16(26)20(28-8)19-17(27)14-10(3-2-4-11(14)21)15(25)18(19,30-19)7-9(29-20)6-13(23)24/h2-4,8-9,12,16,21-22,26H,5-7H2,1H3,(H,23,24)/t8-,9-,12+,16-,18+,19-,20+/m1/s1 |
| InChI Key | ZRTFDOHHKNWDGO-UAJALOPQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H20O10 |
| Molecular Weight | 420.40 g/mol |
| Exact Mass | 420.10564683 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.23 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| 2-[(1R,3'R,4'S,6'R,10S,11S,13S)-3',4',7-trihydroxy-6'-methyl-2,9-dioxospiro[12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-11,2'-oxane]-13-yl]acetic acid |
| 2-((1'r,2S,3R,4S,6R,10's,13's)-3,4,7'-Trihydroxy-6-methyl-2',9'-dioxo-12',15'-dioxaspiro(oxane-2,11'-tetracyclo(8.4.1.0,.0,)pentadecane)-3'(8'),4',6'-trien-13'-yl)acetate |
| 2-((1R,3'R,4'S,6'R,10S,11S,13S)-3',4',7-trihydroxy-6'-methyl-2,9-dioxospiro(12,15-dioxatetracyclo(8.4.1.01,10.03,8)pentadeca-3(8),4,6-triene-11,2'-oxane)-13-yl)acetic acid |
| 2-[(1'r,2S,3R,4S,6R,10's,13's)-3,4,7'-Trihydroxy-6-methyl-2',9'-dioxo-12',15'-dioxaspiro[oxane-2,11'-tetracyclo[8.4.1.0,.0,]pentadecane]-3'(8'),4',6'-trien-13'-yl]acetate |
| RefChem:90021 |
| CHEBI:201908 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8085 | 80.85% |
| Caco-2 | - | 0.7826 | 78.26% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6013 | 60.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8535 | 85.35% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8439 | 84.39% |
| P-glycoprotein inhibitior | - | 0.6976 | 69.76% |
| P-glycoprotein substrate | + | 0.6555 | 65.55% |
| CYP3A4 substrate | + | 0.6408 | 64.08% |
| CYP2C9 substrate | - | 0.8055 | 80.55% |
| CYP2D6 substrate | - | 0.8686 | 86.86% |
| CYP3A4 inhibition | - | 0.7868 | 78.68% |
| CYP2C9 inhibition | - | 0.9065 | 90.65% |
| CYP2C19 inhibition | - | 0.8884 | 88.84% |
| CYP2D6 inhibition | - | 0.9292 | 92.92% |
| CYP1A2 inhibition | - | 0.8974 | 89.74% |
| CYP2C8 inhibition | + | 0.5172 | 51.72% |
| CYP inhibitory promiscuity | - | 0.9846 | 98.46% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5427 | 54.27% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.8760 | 87.60% |
| Skin irritation | - | 0.6804 | 68.04% |
| Skin corrosion | - | 0.8872 | 88.72% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6037 | 60.37% |
| Micronuclear | + | 0.6159 | 61.59% |
| Hepatotoxicity | - | 0.5028 | 50.28% |
| skin sensitisation | - | 0.7991 | 79.91% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7364 | 73.64% |
| Acute Oral Toxicity (c) | I | 0.3353 | 33.53% |
| Estrogen receptor binding | + | 0.7349 | 73.49% |
| Androgen receptor binding | + | 0.7645 | 76.45% |
| Thyroid receptor binding | - | 0.5288 | 52.88% |
| Glucocorticoid receptor binding | + | 0.7805 | 78.05% |
| Aromatase binding | + | 0.7119 | 71.19% |
| PPAR gamma | + | 0.5898 | 58.98% |
| Honey bee toxicity | - | 0.8989 | 89.89% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9034 | 90.34% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.75% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.51% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.22% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.67% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.15% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.86% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.11% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.12% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.98% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.75% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.16% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.78% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.14% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.50% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122388537 |
| LOTUS | LTS0215715 |
| wikiData | Q77311056 |