(6R,9S,13R,16S)-1alpha,6,11alpha-Trihydroxy-15-oxo-6,20:12beta,17-diepoxy-6,7-secokaurane-7-oic acid 7,1-lactone
| Internal ID | c128fb44-0878-436d-a875-c0bb6eeb64b0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1S,4S,8R,9R,12S,13S,14S,15S,18S,19R)-9,14-dihydroxy-7,7-dimethyl-3,10,16-trioxahexacyclo[16.2.1.01,13.04,12.08,12.015,19]henicosane-2,21-dione |
| SMILES (Canonical) | CC1(CCC2C3(C1C(OC3)O)C4C(C5C6CC4(C(=O)C6CO5)C(=O)O2)O)C |
| SMILES (Isomeric) | CC1(CC[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4[C@@H]([C@@H]5[C@@H]6C[C@]4(C(=O)[C@@H]6CO5)C(=O)O2)O)C |
| InChI | InChI=1S/C20H26O7/c1-18(2)4-3-10-20(7-26-16(23)14(18)20)13-11(21)12-8-5-19(13,17(24)27-10)15(22)9(8)6-25-12/h8-14,16,21,23H,3-7H2,1-2H3/t8-,9-,10+,11-,12+,13-,14-,16-,19+,20+/m1/s1 |
| InChI Key | CWVXJOWTWLNNLJ-ZRHWVNSDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O7 |
| Molecular Weight | 378.40 g/mol |
| Exact Mass | 378.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.26 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8957 | 89.57% |
| Caco-2 | - | 0.6653 | 66.53% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8392 | 83.92% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.8758 | 87.58% |
| OATP1B3 inhibitior | + | 0.9177 | 91.77% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7939 | 79.39% |
| P-glycoprotein inhibitior | - | 0.8008 | 80.08% |
| P-glycoprotein substrate | - | 0.5447 | 54.47% |
| CYP3A4 substrate | + | 0.6730 | 67.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8566 | 85.66% |
| CYP3A4 inhibition | - | 0.9650 | 96.50% |
| CYP2C9 inhibition | - | 0.8711 | 87.11% |
| CYP2C19 inhibition | - | 0.8650 | 86.50% |
| CYP2D6 inhibition | - | 0.9457 | 94.57% |
| CYP1A2 inhibition | - | 0.9054 | 90.54% |
| CYP2C8 inhibition | - | 0.6523 | 65.23% |
| CYP inhibitory promiscuity | - | 0.9828 | 98.28% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5957 | 59.57% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9605 | 96.05% |
| Skin irritation | - | 0.7898 | 78.98% |
| Skin corrosion | - | 0.9259 | 92.59% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7871 | 78.71% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5304 | 53.04% |
| skin sensitisation | - | 0.9109 | 91.09% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7116 | 71.16% |
| Acute Oral Toxicity (c) | III | 0.4956 | 49.56% |
| Estrogen receptor binding | + | 0.7342 | 73.42% |
| Androgen receptor binding | + | 0.6937 | 69.37% |
| Thyroid receptor binding | + | 0.5935 | 59.35% |
| Glucocorticoid receptor binding | + | 0.6329 | 63.29% |
| Aromatase binding | - | 0.5263 | 52.63% |
| PPAR gamma | + | 0.7081 | 70.81% |
| Honey bee toxicity | - | 0.7597 | 75.97% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9360 | 93.60% |
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 |
|---|---|---|---|---|
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.08% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.19% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.47% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.28% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.75% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.73% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.72% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.45% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.26% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.20% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.89% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.08% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.28% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.61% | 96.38% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.26% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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