(1R,3S,5S,7E,9S,12R,13R)-9,12-dihydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-15-one
| Internal ID | 406cd5c4-e1d8-40c5-ab93-7015270eb683 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,3S,5S,7E,9S,12R,13R)-9,12-dihydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-15-one |
| SMILES (Canonical) | CC1(CCC(C2(CCC(CC3C(O3)(CC=C1)C)C(=C)C(=O)O2)C)O)O |
| SMILES (Isomeric) | C[C@@]\1(CC[C@H]([C@]2(CC[C@H](C[C@H]3[C@@](O3)(C/C=C1)C)C(=C)C(=O)O2)C)O)O |
| InChI | InChI=1S/C20H30O5/c1-13-14-6-11-19(3,25-17(13)22)15(21)7-10-18(2,23)8-5-9-20(4)16(12-14)24-20/h5,8,14-16,21,23H,1,6-7,9-12H2,2-4H3/b8-5+/t14-,15-,16+,18-,19-,20+/m1/s1 |
| InChI Key | HDTDWZFDJSNVEO-NXIWIEFCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 79.30 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.65 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,3S,5S,7E,9S,12R,13R)-9,12-dihydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-15-one](https://plantaedb.com/storage/docs/compounds/2023/11/620b4490-8409-11ee-a1dc-bb6d9fa64f51.jpg "2D Structure of (1R,3S,5S,7E,9S,12R,13R)-9,12-dihydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-15-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9609 | 96.09% |
| Caco-2 | + | 0.7975 | 79.75% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5606 | 56.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9098 | 90.98% |
| OATP1B3 inhibitior | + | 0.9225 | 92.25% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6321 | 63.21% |
| BSEP inhibitior | + | 0.6042 | 60.42% |
| P-glycoprotein inhibitior | - | 0.7649 | 76.49% |
| P-glycoprotein substrate | - | 0.7192 | 71.92% |
| CYP3A4 substrate | + | 0.6568 | 65.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8545 | 85.45% |
| CYP3A4 inhibition | - | 0.7118 | 71.18% |
| CYP2C9 inhibition | - | 0.7616 | 76.16% |
| CYP2C19 inhibition | - | 0.7450 | 74.50% |
| CYP2D6 inhibition | - | 0.9360 | 93.60% |
| CYP1A2 inhibition | + | 0.5143 | 51.43% |
| CYP2C8 inhibition | - | 0.6818 | 68.18% |
| CYP inhibitory promiscuity | - | 0.9747 | 97.47% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6021 | 60.21% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9518 | 95.18% |
| Skin irritation | + | 0.4937 | 49.37% |
| Skin corrosion | - | 0.9246 | 92.46% |
| Ames mutagenesis | - | 0.6470 | 64.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3765 | 37.65% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5482 | 54.82% |
| skin sensitisation | - | 0.7283 | 72.83% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6332 | 63.32% |
| Acute Oral Toxicity (c) | III | 0.6225 | 62.25% |
| Estrogen receptor binding | + | 0.8864 | 88.64% |
| Androgen receptor binding | - | 0.5209 | 52.09% |
| Thyroid receptor binding | + | 0.7770 | 77.70% |
| Glucocorticoid receptor binding | + | 0.9351 | 93.51% |
| Aromatase binding | + | 0.7162 | 71.62% |
| PPAR gamma | - | 0.5321 | 53.21% |
| Honey bee toxicity | - | 0.8787 | 87.87% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9743 | 97.43% |
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 | 97.65% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.39% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.55% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.29% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.49% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.60% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.01% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.94% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.05% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.99% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.39% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.27% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.95% | 96.43% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.55% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.53% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.51% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.93% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.25% | 93.04% |
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 | 44518138 |
| LOTUS | LTS0231583 |
| wikiData | Q105026532 |