(1R,2S,11S,14R,15R,20R)-6-hydroxy-1,8,11,15,19,19-hexamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-18-one
| Internal ID | d48594ca-667c-46e5-9451-aa718b12352d |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | (1R,2S,11S,14R,15R,20R)-6-hydroxy-1,8,11,15,19,19-hexamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-18-one |
| SMILES (Canonical) | CC1=CC(=CC2=C1OC3(CCC4C5(CCC(=O)C(C5CCC4(C3C2)C)(C)C)C)C)O |
| SMILES (Isomeric) | CC1=CC(=CC2=C1O[C@]3(CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@H]3C2)C)(C)C)C)C)O |
| InChI | InChI=1S/C27H38O3/c1-16-13-18(28)14-17-15-21-26(5)10-7-19-24(2,3)22(29)9-11-25(19,4)20(26)8-12-27(21,6)30-23(16)17/h13-14,19-21,28H,7-12,15H2,1-6H3/t19-,20+,21-,25-,26+,27-/m0/s1 |
| InChI Key | TZWCKPCQUXPESN-FNYGVUNWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38O3 |
| Molecular Weight | 410.60 g/mol |
| Exact Mass | 410.28209507 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 6.23 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,2S,11S,14R,15R,20R)-6-hydroxy-1,8,11,15,19,19-hexamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-18-one](https://plantaedb.com/storage/docs/compounds/2023/11/ee03f990-8594-11ee-9c88-5ba3124d54d3.jpg "2D Structure of (1R,2S,11S,14R,15R,20R)-6-hydroxy-1,8,11,15,19,19-hexamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-18-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.6785 | 67.85% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8371 | 83.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8826 | 88.26% |
| OATP1B3 inhibitior | + | 0.9803 | 98.03% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9523 | 95.23% |
| P-glycoprotein inhibitior | + | 0.6420 | 64.20% |
| P-glycoprotein substrate | - | 0.7792 | 77.92% |
| CYP3A4 substrate | + | 0.6655 | 66.55% |
| CYP2C9 substrate | - | 0.5176 | 51.76% |
| CYP2D6 substrate | + | 0.3565 | 35.65% |
| CYP3A4 inhibition | - | 0.7597 | 75.97% |
| CYP2C9 inhibition | - | 0.8354 | 83.54% |
| CYP2C19 inhibition | - | 0.8486 | 84.86% |
| CYP2D6 inhibition | - | 0.9186 | 91.86% |
| CYP1A2 inhibition | - | 0.5270 | 52.70% |
| CYP2C8 inhibition | + | 0.5650 | 56.50% |
| CYP inhibitory promiscuity | - | 0.9077 | 90.77% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7103 | 71.03% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9202 | 92.02% |
| Skin irritation | - | 0.6273 | 62.73% |
| Skin corrosion | - | 0.9328 | 93.28% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8341 | 83.41% |
| Micronuclear | - | 0.9441 | 94.41% |
| Hepatotoxicity | - | 0.5709 | 57.09% |
| skin sensitisation | - | 0.8441 | 84.41% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.5954 | 59.54% |
| Acute Oral Toxicity (c) | III | 0.7029 | 70.29% |
| Estrogen receptor binding | + | 0.9220 | 92.20% |
| Androgen receptor binding | + | 0.6612 | 66.12% |
| Thyroid receptor binding | + | 0.7917 | 79.17% |
| Glucocorticoid receptor binding | + | 0.8191 | 81.91% |
| Aromatase binding | + | 0.8684 | 86.84% |
| PPAR gamma | + | 0.7303 | 73.03% |
| Honey bee toxicity | - | 0.8905 | 89.05% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9832 | 98.32% |
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 | 98.37% | 91.11% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 94.11% | 95.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.73% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.42% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.22% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.04% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.47% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.31% | 100.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.22% | 85.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.35% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.16% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.93% | 92.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.74% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.06% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.70% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.59% | 90.71% |
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 | 162892558 |
| LOTUS | LTS0237520 |
| wikiData | Q105268449 |