3-Hydroxy-16-[1-(3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadec-1(12)-en-6-one
| Internal ID | 22cbd682-5f29-4ec7-9dcf-a8624ade2b11 |
| Taxonomy | Organoheterocyclic compounds > Lactones |
| IUPAC Name | 3-hydroxy-16-[1-(3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadec-1(12)-en-6-one |
| SMILES (Canonical) | CC1=CC(C(OC1=O)C(C)C2CCC3(C2(CCC4=C3CCC5C(OC(=O)CCC5(C4)O)(C)C)C)C)O |
| SMILES (Isomeric) | CC1=CC(C(OC1=O)C(C)C2CCC3(C2(CCC4=C3CCC5C(OC(=O)CCC5(C4)O)(C)C)C)C)O |
| InChI | InChI=1S/C30H44O6/c1-17-15-22(31)25(35-26(17)33)18(2)20-10-13-29(6)21-7-8-23-27(3,4)36-24(32)11-14-30(23,34)16-19(21)9-12-28(20,29)5/h15,18,20,22-23,25,31,34H,7-14,16H2,1-6H3 |
| InChI Key | MXLIWKRPRVUGEE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O6 |
| Molecular Weight | 500.70 g/mol |
| Exact Mass | 500.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 5.01 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 3-Hydroxy-16-[1-(3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadec-1(12)-en-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/5957fb10-83c6-11ee-a9f9-ab1a6775f83a.jpg "2D Structure of 3-Hydroxy-16-[1-(3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadec-1(12)-en-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9750 | 97.50% |
| Caco-2 | - | 0.6967 | 69.67% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7925 | 79.25% |
| OATP2B1 inhibitior | - | 0.7198 | 71.98% |
| OATP1B1 inhibitior | + | 0.8642 | 86.42% |
| OATP1B3 inhibitior | + | 0.8711 | 87.11% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5353 | 53.53% |
| BSEP inhibitior | + | 0.8145 | 81.45% |
| P-glycoprotein inhibitior | + | 0.6911 | 69.11% |
| P-glycoprotein substrate | - | 0.5550 | 55.50% |
| CYP3A4 substrate | + | 0.6849 | 68.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9070 | 90.70% |
| CYP3A4 inhibition | - | 0.8215 | 82.15% |
| CYP2C9 inhibition | - | 0.8506 | 85.06% |
| CYP2C19 inhibition | - | 0.9139 | 91.39% |
| CYP2D6 inhibition | - | 0.9588 | 95.88% |
| CYP1A2 inhibition | - | 0.8215 | 82.15% |
| CYP2C8 inhibition | + | 0.5332 | 53.32% |
| CYP inhibitory promiscuity | - | 0.9706 | 97.06% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4971 | 49.71% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9345 | 93.45% |
| Skin irritation | + | 0.6109 | 61.09% |
| Skin corrosion | - | 0.9086 | 90.86% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5597 | 55.97% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.7068 | 70.68% |
| skin sensitisation | - | 0.7981 | 79.81% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6165 | 61.65% |
| Acute Oral Toxicity (c) | I | 0.4605 | 46.05% |
| Estrogen receptor binding | + | 0.7777 | 77.77% |
| Androgen receptor binding | + | 0.7390 | 73.90% |
| Thyroid receptor binding | + | 0.5424 | 54.24% |
| Glucocorticoid receptor binding | + | 0.7450 | 74.50% |
| Aromatase binding | + | 0.7868 | 78.68% |
| PPAR gamma | + | 0.6456 | 64.56% |
| Honey bee toxicity | - | 0.7619 | 76.19% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9857 | 98.57% |
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 | 95.81% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.50% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.29% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.82% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.53% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.98% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.33% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.61% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.65% | 97.14% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.34% | 88.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.90% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.26% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.88% | 97.09% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 82.85% | 93.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.88% | 93.04% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.27% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 80.96% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.70% | 93.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.58% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.34% | 95.89% |
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 | 163055829 |
| LOTUS | LTS0188436 |
| wikiData | Q104172149 |