9'-Hydroxy-2,2,6',14',15'-pentamethyl-21'-methylidenespiro[1,3-dioxolane-4,10'-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosane]-25'-one
| Internal ID | 79e2e71e-4bbe-4560-adce-279a55bcdf18 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | 9'-hydroxy-2,2,6',14',15'-pentamethyl-21'-methylidenespiro[1,3-dioxolane-4,10'-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosane]-25'-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H44O6/c1-17-7-12-29-14-13-28(6)27(5)11-8-18-26(4,10-9-20(32)30(18)16-34-25(2,3)37-30)22(27)21-23(35-21)31(28,19(29)15-17)36-24(29)33/h18-23,32H,1,7-16H2,2-6H3 |
| InChI Key | UCWFZJRAFMGHGU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H44O6 |
| Molecular Weight | 512.70 g/mol |
| Exact Mass | 512.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 77.50 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.92 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 9'-Hydroxy-2,2,6',14',15'-pentamethyl-21'-methylidenespiro[1,3-dioxolane-4,10'-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosane]-25'-one](https://plantaedb.com/storage/docs/compounds/2023/11/83c8b000-8204-11ee-9f88-675bd9ed3085.jpg "2D Structure of 9'-Hydroxy-2,2,6',14',15'-pentamethyl-21'-methylidenespiro[1,3-dioxolane-4,10'-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosane]-25'-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9867 | 98.67% |
| Caco-2 | - | 0.6547 | 65.47% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7542 | 75.42% |
| OATP2B1 inhibitior | - | 0.5693 | 56.93% |
| OATP1B1 inhibitior | + | 0.8229 | 82.29% |
| OATP1B3 inhibitior | + | 0.9192 | 91.92% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9496 | 94.96% |
| P-glycoprotein inhibitior | - | 0.4344 | 43.44% |
| P-glycoprotein substrate | + | 0.5158 | 51.58% |
| CYP3A4 substrate | + | 0.7280 | 72.80% |
| CYP2C9 substrate | - | 0.8019 | 80.19% |
| CYP2D6 substrate | - | 0.8288 | 82.88% |
| CYP3A4 inhibition | - | 0.6761 | 67.61% |
| CYP2C9 inhibition | - | 0.6343 | 63.43% |
| CYP2C19 inhibition | - | 0.7825 | 78.25% |
| CYP2D6 inhibition | - | 0.9368 | 93.68% |
| CYP1A2 inhibition | - | 0.7422 | 74.22% |
| CYP2C8 inhibition | + | 0.5248 | 52.48% |
| CYP inhibitory promiscuity | - | 0.9453 | 94.53% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5248 | 52.48% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9028 | 90.28% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9268 | 92.68% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3697 | 36.97% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8109 | 81.09% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.8683 | 86.83% |
| Acute Oral Toxicity (c) | III | 0.4715 | 47.15% |
| Estrogen receptor binding | + | 0.6555 | 65.55% |
| Androgen receptor binding | + | 0.7594 | 75.94% |
| Thyroid receptor binding | + | 0.5583 | 55.83% |
| Glucocorticoid receptor binding | + | 0.6947 | 69.47% |
| Aromatase binding | + | 0.7742 | 77.42% |
| PPAR gamma | + | 0.5826 | 58.26% |
| Honey bee toxicity | - | 0.7636 | 76.36% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9936 | 99.36% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.83% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.56% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.34% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.31% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.44% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.26% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.01% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.21% | 89.00% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 86.13% | 94.50% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 86.06% | 95.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.59% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.25% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.96% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.38% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.36% | 89.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.14% | 90.71% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.06% | 96.43% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.84% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.82% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.76% | 94.45% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.27% | 85.11% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.23% | 95.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.99% | 93.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.67% | 96.09% |
| CHEMBL5028 | O14672 | ADAM10 | 80.74% | 97.50% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.23% | 98.46% |
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 | 162881951 |
| LOTUS | LTS0184530 |
| wikiData | Q105270185 |