[(1R,2S,3S,4R,5R,7S,8R,9R,10S,11R,13S,14R,17R)-2,5,9,10-tetraacetyloxy-13-chloro-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl] acetate
| Internal ID | e7c1649d-445e-42ba-86e6-f710eabb5581 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | [(1R,2S,3S,4R,5R,7S,8R,9R,10S,11R,13S,14R,17R)-2,5,9,10-tetraacetyloxy-13-chloro-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H37ClO14/c1-11-20(31)24-30(12(2)27(37)44-24)26(43-17(7)36)23-28(8,25(42-16(6)35)22(21(11)45-30)41-15(5)34)18(39-13(3)32)9-19(40-14(4)33)29(23)10-38-29/h12,18-26H,1,9-10H2,2-8H3/t12-,18-,19+,20-,21+,22-,23+,24-,25-,26-,28-,29+,30-/m0/s1 |
| InChI Key | AAMSTGRVXAHYDD-OOZSAMGLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H37ClO14 |
| Molecular Weight | 657.10 g/mol |
| Exact Mass | 656.1871835 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.32 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| CHEMBL2043339 |
![2D Structure of [(1R,2S,3S,4R,5R,7S,8R,9R,10S,11R,13S,14R,17R)-2,5,9,10-tetraacetyloxy-13-chloro-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/rel-gemmacolide-x.jpg "2D Structure of [(1R,2S,3S,4R,5R,7S,8R,9R,10S,11R,13S,14R,17R)-2,5,9,10-tetraacetyloxy-13-chloro-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9888 | 98.88% |
| Caco-2 | - | 0.7770 | 77.70% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6584 | 65.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8440 | 84.40% |
| OATP1B3 inhibitior | + | 0.8975 | 89.75% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7717 | 77.17% |
| P-glycoprotein inhibitior | + | 0.8066 | 80.66% |
| P-glycoprotein substrate | - | 0.5518 | 55.18% |
| CYP3A4 substrate | + | 0.6928 | 69.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8627 | 86.27% |
| CYP3A4 inhibition | - | 0.8060 | 80.60% |
| CYP2C9 inhibition | - | 0.8560 | 85.60% |
| CYP2C19 inhibition | - | 0.7542 | 75.42% |
| CYP2D6 inhibition | - | 0.9328 | 93.28% |
| CYP1A2 inhibition | - | 0.7222 | 72.22% |
| CYP2C8 inhibition | + | 0.5430 | 54.30% |
| CYP inhibitory promiscuity | - | 0.7653 | 76.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8838 | 88.38% |
| Carcinogenicity (trinary) | Non-required | 0.5459 | 54.59% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | - | 0.8681 | 86.81% |
| Skin irritation | - | 0.6664 | 66.64% |
| Skin corrosion | - | 0.9025 | 90.25% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3888 | 38.88% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6178 | 61.78% |
| skin sensitisation | - | 0.7421 | 74.21% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.7668 | 76.68% |
| Acute Oral Toxicity (c) | III | 0.4257 | 42.57% |
| Estrogen receptor binding | + | 0.8221 | 82.21% |
| Androgen receptor binding | + | 0.6761 | 67.61% |
| Thyroid receptor binding | + | 0.6175 | 61.75% |
| Glucocorticoid receptor binding | + | 0.7663 | 76.63% |
| Aromatase binding | + | 0.7094 | 70.94% |
| PPAR gamma | + | 0.7934 | 79.34% |
| Honey bee toxicity | - | 0.6189 | 61.89% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9972 | 99.72% |
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 | 96.91% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.79% | 91.19% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.78% | 89.63% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.23% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.07% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.74% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.43% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.31% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.14% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.84% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.67% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.92% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.65% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.21% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.37% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.68% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.54% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.46% | 96.47% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.36% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 70696567 |
| LOTUS | LTS0100025 |
| wikiData | Q104908035 |