(1S,2R,5R,8S,9R,12S,13S,17R)-12-hydroxy-13-methyl-4-methylidene-15-oxapentacyclo[7.7.1.12,5.02,8.013,17]octadecane-14,16-dione
| Internal ID | 493322c0-6642-4d61-bd26-4a31238ab893 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,2R,5R,8S,9R,12S,13S,17R)-12-hydroxy-13-methyl-4-methylidene-15-oxapentacyclo[7.7.1.12,5.02,8.013,17]octadecane-14,16-dione |
| SMILES (Canonical) | CC12C(CCC3C1C(C(=O)OC2=O)C45C3CCC(C4)C(=C)C5)O |
| SMILES (Isomeric) | C[C@@]12[C@H](CC[C@H]3[C@@H]1[C@H](C(=O)OC2=O)[C@]45[C@H]3CC[C@H](C4)C(=C)C5)O |
| InChI | InChI=1S/C19H24O4/c1-9-7-19-8-10(9)3-5-12(19)11-4-6-13(20)18(2)14(11)15(19)16(21)23-17(18)22/h10-15,20H,1,3-8H2,2H3/t10-,11-,12+,13+,14-,15-,18-,19+/m1/s1 |
| InChI Key | YKJVIMGPKWSYNI-RTINDJKDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H24O4 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.46 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,2R,5R,8S,9R,12S,13S,17R)-12-hydroxy-13-methyl-4-methylidene-15-oxapentacyclo[7.7.1.12,5.02,8.013,17]octadecane-14,16-dione](https://plantaedb.com/storage/docs/compounds/2023/11/e6047070-8607-11ee-9942-f53731219f27.jpg "2D Structure of (1S,2R,5R,8S,9R,12S,13S,17R)-12-hydroxy-13-methyl-4-methylidene-15-oxapentacyclo[7.7.1.12,5.02,8.013,17]octadecane-14,16-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9852 | 98.52% |
| Caco-2 | + | 0.6330 | 63.30% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7148 | 71.48% |
| OATP2B1 inhibitior | - | 0.8621 | 86.21% |
| OATP1B1 inhibitior | + | 0.8947 | 89.47% |
| OATP1B3 inhibitior | + | 0.9324 | 93.24% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7521 | 75.21% |
| BSEP inhibitior | - | 0.9269 | 92.69% |
| P-glycoprotein inhibitior | - | 0.8634 | 86.34% |
| P-glycoprotein substrate | - | 0.6713 | 67.13% |
| CYP3A4 substrate | + | 0.6972 | 69.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8229 | 82.29% |
| CYP3A4 inhibition | - | 0.7843 | 78.43% |
| CYP2C9 inhibition | - | 0.9337 | 93.37% |
| CYP2C19 inhibition | - | 0.8979 | 89.79% |
| CYP2D6 inhibition | - | 0.9567 | 95.67% |
| CYP1A2 inhibition | - | 0.7868 | 78.68% |
| CYP2C8 inhibition | - | 0.7375 | 73.75% |
| CYP inhibitory promiscuity | - | 0.9831 | 98.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6196 | 61.96% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9362 | 93.62% |
| Skin irritation | + | 0.5176 | 51.76% |
| Skin corrosion | - | 0.8861 | 88.61% |
| Ames mutagenesis | - | 0.6937 | 69.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6471 | 64.71% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5481 | 54.81% |
| skin sensitisation | - | 0.7470 | 74.70% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.7556 | 75.56% |
| Acute Oral Toxicity (c) | IV | 0.3654 | 36.54% |
| Estrogen receptor binding | + | 0.9044 | 90.44% |
| Androgen receptor binding | + | 0.7104 | 71.04% |
| Thyroid receptor binding | + | 0.6569 | 65.69% |
| Glucocorticoid receptor binding | + | 0.8382 | 83.82% |
| Aromatase binding | + | 0.6907 | 69.07% |
| PPAR gamma | - | 0.5337 | 53.37% |
| Honey bee toxicity | - | 0.7951 | 79.51% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9801 | 98.01% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.95% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.79% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.66% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.14% | 92.94% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.56% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.85% | 94.45% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 86.14% | 95.92% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.02% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.57% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.42% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.54% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.45% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.18% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.64% | 91.11% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.14% | 90.24% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.81% | 93.00% |
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 | 163044495 |
| LOTUS | LTS0017207 |
| wikiData | Q105349732 |