(2R,8E,12S)-12,18-dihydroxy-9,13,13-trimethyl-3,14-dioxatricyclo[13.3.1.12,5]icosa-1(18),5(20),8,15(19),16-pentaen-4-one
| Internal ID | 0949b78f-7a32-4f5f-ac0d-fd7b2225769b |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (2R,8E,12S)-12,18-dihydroxy-9,13,13-trimethyl-3,14-dioxatricyclo[13.3.1.12,5]icosa-1(18),5(20),8,15(19),16-pentaen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H26O5/c1-13-5-4-6-14-11-18(25-20(14)24)16-12-15(8-9-17(16)22)26-21(2,3)19(23)10-7-13/h5,8-9,11-12,18-19,22-23H,4,6-7,10H2,1-3H3/b13-5+/t18-,19+/m1/s1 |
| InChI Key | ASDONKGQZJLQHS-IOVHTZOBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H26O5 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.96 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEBI:210743 |
| (2R,8E,12S)-12,18-dihydroxy-9,13,13-trimethyl-3,14-dioxatricyclo[13.3.1.12,5]icosa-1(18),5(20),8,15(19),16-pentaen-4-one |
![2D Structure of (2R,8E,12S)-12,18-dihydroxy-9,13,13-trimethyl-3,14-dioxatricyclo[13.3.1.12,5]icosa-1(18),5(20),8,15(19),16-pentaen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/00bb5810-8637-11ee-b9d3-57268b361f22.jpg "2D Structure of (2R,8E,12S)-12,18-dihydroxy-9,13,13-trimethyl-3,14-dioxatricyclo[13.3.1.12,5]icosa-1(18),5(20),8,15(19),16-pentaen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | - | 0.5247 | 52.47% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7925 | 79.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9289 | 92.89% |
| OATP1B3 inhibitior | + | 0.8715 | 87.15% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9081 | 90.81% |
| P-glycoprotein inhibitior | - | 0.6553 | 65.53% |
| P-glycoprotein substrate | - | 0.7483 | 74.83% |
| CYP3A4 substrate | + | 0.6448 | 64.48% |
| CYP2C9 substrate | - | 0.5968 | 59.68% |
| CYP2D6 substrate | - | 0.8158 | 81.58% |
| CYP3A4 inhibition | - | 0.5830 | 58.30% |
| CYP2C9 inhibition | - | 0.6952 | 69.52% |
| CYP2C19 inhibition | - | 0.7597 | 75.97% |
| CYP2D6 inhibition | - | 0.9203 | 92.03% |
| CYP1A2 inhibition | + | 0.5584 | 55.84% |
| CYP2C8 inhibition | + | 0.5482 | 54.82% |
| CYP inhibitory promiscuity | - | 0.8961 | 89.61% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.4398 | 43.98% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9291 | 92.91% |
| Skin irritation | - | 0.5751 | 57.51% |
| Skin corrosion | - | 0.9281 | 92.81% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5415 | 54.15% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7442 | 74.42% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.7188 | 71.88% |
| Acute Oral Toxicity (c) | I | 0.3009 | 30.09% |
| Estrogen receptor binding | + | 0.7061 | 70.61% |
| Androgen receptor binding | + | 0.5928 | 59.28% |
| Thyroid receptor binding | + | 0.7055 | 70.55% |
| Glucocorticoid receptor binding | + | 0.8777 | 87.77% |
| Aromatase binding | + | 0.6545 | 65.45% |
| PPAR gamma | + | 0.6002 | 60.02% |
| Honey bee toxicity | - | 0.8962 | 89.62% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9951 | 99.51% |
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 | 99.10% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.09% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.90% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.35% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.57% | 83.82% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.89% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.94% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.94% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.65% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.46% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.62% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.94% | 97.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.86% | 90.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.68% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.50% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.34% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.59% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.97% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.92% | 94.73% |
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 | 163187876 |
| LOTUS | LTS0067035 |
| wikiData | Q104917755 |