(1S,9S,10R)-6-hydroxy-10-[(E)-3-hydroxy-3-methylbut-1-enyl]-5,13,16-trimethyl-2-oxatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6,12,16-pentaene-11,14-dione
| Internal ID | 1876a0a7-3f50-4273-b849-dcf833940107 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | (1S,9S,10R)-6-hydroxy-10-[(E)-3-hydroxy-3-methylbut-1-enyl]-5,13,16-trimethyl-2-oxatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6,12,16-pentaene-11,14-dione |
| SMILES (Canonical) | CC1=CC2C3=C(C=C(C(=C3)O)C)OC4(C1)C2(C(=O)C=C(C4=O)C)C=CC(C)(C)O |
| SMILES (Isomeric) | CC1=C[C@H]2C3=C(C=C(C(=C3)O)C)O[C@@]4(C1)[C@@]2(C(=O)C=C(C4=O)C)/C=C/C(C)(C)O |
| InChI | InChI=1S/C24H26O5/c1-13-8-17-16-11-18(25)14(2)9-19(16)29-24(12-13)21(27)15(3)10-20(26)23(17,24)7-6-22(4,5)28/h6-11,17,25,28H,12H2,1-5H3/b7-6+/t17-,23-,24+/m0/s1 |
| InChI Key | ZJBCEAAFFNQWIJ-BERPITCOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H26O5 |
| Molecular Weight | 394.50 g/mol |
| Exact Mass | 394.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.68 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| RefChem:915059 |
| (1S,9S,10S)-6-hydroxy-10-((E)-3-hydroxy-3-methylbut-1-enyl)-5,13,16-trimethyl-2-oxatetracyclo(7.5.3.01,10.03,8)heptadeca-3(8),4,6,12,16-pentaene-11,14-dione |
![2D Structure of (1S,9S,10R)-6-hydroxy-10-[(E)-3-hydroxy-3-methylbut-1-enyl]-5,13,16-trimethyl-2-oxatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6,12,16-pentaene-11,14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/80adb2a0-87bc-11ee-a2cd-833950f67ad5.jpg "2D Structure of (1S,9S,10R)-6-hydroxy-10-[(E)-3-hydroxy-3-methylbut-1-enyl]-5,13,16-trimethyl-2-oxatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6,12,16-pentaene-11,14-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9865 | 98.65% |
| Caco-2 | + | 0.5895 | 58.95% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7100 | 71.00% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8648 | 86.48% |
| OATP1B3 inhibitior | + | 0.9705 | 97.05% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7451 | 74.51% |
| P-glycoprotein inhibitior | - | 0.6361 | 63.61% |
| P-glycoprotein substrate | - | 0.6576 | 65.76% |
| CYP3A4 substrate | + | 0.6654 | 66.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8411 | 84.11% |
| CYP3A4 inhibition | - | 0.7372 | 73.72% |
| CYP2C9 inhibition | + | 0.6874 | 68.74% |
| CYP2C19 inhibition | + | 0.6285 | 62.85% |
| CYP2D6 inhibition | - | 0.8143 | 81.43% |
| CYP1A2 inhibition | + | 0.6985 | 69.85% |
| CYP2C8 inhibition | + | 0.6459 | 64.59% |
| CYP inhibitory promiscuity | - | 0.5222 | 52.22% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9718 | 97.18% |
| Carcinogenicity (trinary) | Non-required | 0.5491 | 54.91% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.6895 | 68.95% |
| Skin irritation | - | 0.6704 | 67.04% |
| Skin corrosion | - | 0.9191 | 91.91% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7341 | 73.41% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.6198 | 61.98% |
| skin sensitisation | - | 0.5757 | 57.57% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5620 | 56.20% |
| Acute Oral Toxicity (c) | III | 0.6101 | 61.01% |
| Estrogen receptor binding | + | 0.7271 | 72.71% |
| Androgen receptor binding | + | 0.7228 | 72.28% |
| Thyroid receptor binding | + | 0.7507 | 75.07% |
| Glucocorticoid receptor binding | + | 0.8232 | 82.32% |
| Aromatase binding | + | 0.5853 | 58.53% |
| PPAR gamma | + | 0.7830 | 78.30% |
| Honey bee toxicity | - | 0.7859 | 78.59% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9759 | 97.59% |
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 | 99.50% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.29% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.67% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.92% | 93.40% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 91.30% | 90.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.12% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.07% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.26% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.97% | 98.95% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.97% | 90.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.13% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.34% | 90.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.10% | 97.25% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.35% | 93.65% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.41% | 80.78% |
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 | 139584130 |
| LOTUS | LTS0118275 |
| wikiData | Q77280016 |