(1S,4S,8R,9R,12S,13S,14S,16S,17S,18S)-9,14,17,18-tetrahydroxy-7,7,17-trimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-2-one
| Internal ID | 20b5fe8e-4dd5-46f8-9c6b-4c4b02954165 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1S,4S,8R,9R,12S,13S,14S,16S,17S,18S)-9,14,17,18-tetrahydroxy-7,7,17-trimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-2-one |
| SMILES (Canonical) | CC1(CCC2C3(C1C(OC3)O)C4C(CC5CC4(C(C5(C)O)O)C(=O)O2)O)C |
| SMILES (Isomeric) | C[C@@]1([C@@H]2C[C@@H]([C@@H]3[C@@](C2)([C@@H]1O)C(=O)O[C@@H]4[C@@]35CO[C@H]([C@@H]5C(CC4)(C)C)O)O)O |
| InChI | InChI=1S/C20H30O7/c1-17(2)5-4-11-20(8-26-14(22)13(17)20)12-10(21)6-9-7-19(12,16(24)27-11)15(23)18(9,3)25/h9-15,21-23,25H,4-8H2,1-3H3/t9-,10+,11+,12-,13-,14-,15-,18+,19+,20+/m1/s1 |
| InChI Key | QMCAKDVKAVSTQB-RIRREPTBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O7 |
| Molecular Weight | 382.40 g/mol |
| Exact Mass | 382.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.18 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,4S,8R,9R,12S,13S,14S,16S,17S,18S)-9,14,17,18-tetrahydroxy-7,7,17-trimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-2-one](https://plantaedb.com/storage/docs/compounds/2023/07/5952afd0-26a5-11ee-beb3-655a83c6765e.jpg "2D Structure of (1S,4S,8R,9R,12S,13S,14S,16S,17S,18S)-9,14,17,18-tetrahydroxy-7,7,17-trimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9041 | 90.41% |
| Caco-2 | - | 0.6344 | 63.44% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7899 | 78.99% |
| OATP2B1 inhibitior | - | 0.8626 | 86.26% |
| OATP1B1 inhibitior | + | 0.8994 | 89.94% |
| OATP1B3 inhibitior | + | 0.8885 | 88.85% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.7954 | 79.54% |
| P-glycoprotein inhibitior | - | 0.8238 | 82.38% |
| P-glycoprotein substrate | - | 0.5817 | 58.17% |
| CYP3A4 substrate | + | 0.6913 | 69.13% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8390 | 83.90% |
| CYP3A4 inhibition | - | 0.9093 | 90.93% |
| CYP2C9 inhibition | - | 0.8836 | 88.36% |
| CYP2C19 inhibition | - | 0.8920 | 89.20% |
| CYP2D6 inhibition | - | 0.9596 | 95.96% |
| CYP1A2 inhibition | - | 0.8426 | 84.26% |
| CYP2C8 inhibition | - | 0.7862 | 78.62% |
| CYP inhibitory promiscuity | - | 0.9882 | 98.82% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5958 | 59.58% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9775 | 97.75% |
| Skin irritation | - | 0.5924 | 59.24% |
| Skin corrosion | - | 0.9289 | 92.89% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6166 | 61.66% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5320 | 53.20% |
| skin sensitisation | - | 0.8930 | 89.30% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7576 | 75.76% |
| Acute Oral Toxicity (c) | III | 0.4458 | 44.58% |
| Estrogen receptor binding | + | 0.7888 | 78.88% |
| Androgen receptor binding | + | 0.6346 | 63.46% |
| Thyroid receptor binding | + | 0.6298 | 62.98% |
| Glucocorticoid receptor binding | + | 0.5767 | 57.67% |
| Aromatase binding | + | 0.6601 | 66.01% |
| PPAR gamma | + | 0.5462 | 54.62% |
| Honey bee toxicity | - | 0.8086 | 80.86% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9403 | 94.03% |
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 | 92.75% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.55% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.20% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.57% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.47% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.07% | 97.25% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.63% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.36% | 97.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.92% | 95.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.10% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.60% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.81% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.50% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.15% | 96.38% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.69% | 97.05% |
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