(1S,2R,5R,7R,8R,9S,13R)-8-hydroxy-2,6',6',9,13-pentamethyl-6,16-dimethylidenespiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,5'-pyran]-2',11,15-trione
| Internal ID | 72ea9215-9bd8-4b29-a98f-fb629a32e214 |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | (1S,2R,5R,7R,8R,9S,13R)-8-hydroxy-2,6',6',9,13-pentamethyl-6,16-dimethylidenespiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,5'-pyran]-2',11,15-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H28O8/c1-12-21(7)16(27)24-13(2)22(9-8-15(26)31-19(22,4)5)11-10-20(24,6)23(12)17(28)30-14(3)25(23,33-24)18(29)32-21/h8-9,14,16,27H,1-2,10-11H2,3-7H3/t14-,16-,20-,21+,22+,23+,24+,25?/m1/s1 |
| InChI Key | IQBUQLYYAHHCGX-GETWQMLSSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C25H28O8 |
| Molecular Weight | 456.50 g/mol |
| Exact Mass | 456.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.91 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| AKOS040734289 |
| 82893-33-2 |
![2D Structure of (1S,2R,5R,7R,8R,9S,13R)-8-hydroxy-2,6',6',9,13-pentamethyl-6,16-dimethylidenespiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,5'-pyran]-2',11,15-trione](https://plantaedb.com/storage/docs/compounds/2023/11/fbe6a820-864b-11ee-8b67-1904169b24b6.jpg "2D Structure of (1S,2R,5R,7R,8R,9S,13R)-8-hydroxy-2,6',6',9,13-pentamethyl-6,16-dimethylidenespiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,5'-pyran]-2',11,15-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9572 | 95.72% |
| Caco-2 | - | 0.6820 | 68.20% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6843 | 68.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8532 | 85.32% |
| OATP1B3 inhibitior | + | 0.8927 | 89.27% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.8641 | 86.41% |
| P-glycoprotein inhibitior | + | 0.5852 | 58.52% |
| P-glycoprotein substrate | - | 0.6061 | 60.61% |
| CYP3A4 substrate | + | 0.6534 | 65.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8670 | 86.70% |
| CYP3A4 inhibition | - | 0.7063 | 70.63% |
| CYP2C9 inhibition | - | 0.7875 | 78.75% |
| CYP2C19 inhibition | - | 0.8263 | 82.63% |
| CYP2D6 inhibition | - | 0.9088 | 90.88% |
| CYP1A2 inhibition | - | 0.5825 | 58.25% |
| CYP2C8 inhibition | - | 0.7071 | 70.71% |
| CYP inhibitory promiscuity | - | 0.8796 | 87.96% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4573 | 45.73% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.8754 | 87.54% |
| Skin irritation | + | 0.5158 | 51.58% |
| Skin corrosion | - | 0.8008 | 80.08% |
| Ames mutagenesis | - | 0.5124 | 51.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7252 | 72.52% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6408 | 64.08% |
| skin sensitisation | - | 0.6980 | 69.80% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4733 | 47.33% |
| Acute Oral Toxicity (c) | III | 0.4934 | 49.34% |
| Estrogen receptor binding | + | 0.7140 | 71.40% |
| Androgen receptor binding | + | 0.7685 | 76.85% |
| Thyroid receptor binding | + | 0.7062 | 70.62% |
| Glucocorticoid receptor binding | + | 0.7282 | 72.82% |
| Aromatase binding | + | 0.6951 | 69.51% |
| PPAR gamma | + | 0.5999 | 59.99% |
| Honey bee toxicity | - | 0.8075 | 80.75% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6553 | 65.53% |
| Fish aquatic toxicity | + | 0.9881 | 98.81% |
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 |
|---|---|---|---|---|
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 93.73% | 95.92% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.33% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.33% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.27% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.72% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.00% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.96% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.35% | 100.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.80% | 85.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.50% | 91.19% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.77% | 86.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.45% | 94.80% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.43% | 97.14% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.01% | 93.40% |
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 | 25235987 |
| LOTUS | LTS0119971 |
| wikiData | Q105117662 |