2-(14,19-Dihydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl)-2,3-dihydropyran-6-one
| Internal ID | 9d8f7e6c-7330-4dc0-b676-b056e79b5f39 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 2-(14,19-dihydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl)-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CC(CC=CC(=CC(C)C(=O)C(C)C(C(C)CC(=CCO)C)O)C)C=C(C)C=CC1CC=CC(=O)O1 |
| SMILES (Isomeric) | CC(CC=CC(=CC(C)C(=O)C(C)C(C(C)CC(=CCO)C)O)C)C=C(C)C=CC1CC=CC(=O)O1 |
| InChI | InChI=1S/C31H46O5/c1-21(18-23(3)14-15-28-12-9-13-29(33)36-28)10-8-11-22(2)19-25(5)30(34)27(7)31(35)26(6)20-24(4)16-17-32/h8-9,11,13-16,18-19,21,25-28,31-32,35H,10,12,17,20H2,1-7H3 |
| InChI Key | LMVRPBWWHMVLPC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H46O5 |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 6.06 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8842 | 88.42% |
| Caco-2 | - | 0.7397 | 73.97% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8238 | 82.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8463 | 84.63% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9672 | 96.72% |
| P-glycoprotein inhibitior | + | 0.7946 | 79.46% |
| P-glycoprotein substrate | + | 0.5525 | 55.25% |
| CYP3A4 substrate | + | 0.6634 | 66.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9032 | 90.32% |
| CYP3A4 inhibition | + | 0.5101 | 51.01% |
| CYP2C9 inhibition | - | 0.8556 | 85.56% |
| CYP2C19 inhibition | - | 0.7917 | 79.17% |
| CYP2D6 inhibition | - | 0.8866 | 88.66% |
| CYP1A2 inhibition | - | 0.7837 | 78.37% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9264 | 92.64% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9041 | 90.41% |
| Carcinogenicity (trinary) | Non-required | 0.6601 | 66.01% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | - | 0.9512 | 95.12% |
| Skin irritation | - | 0.7481 | 74.81% |
| Skin corrosion | - | 0.9522 | 95.22% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8714 | 87.14% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5316 | 53.16% |
| skin sensitisation | - | 0.8547 | 85.47% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5978 | 59.78% |
| Acute Oral Toxicity (c) | III | 0.5469 | 54.69% |
| Estrogen receptor binding | + | 0.7476 | 74.76% |
| Androgen receptor binding | + | 0.6230 | 62.30% |
| Thyroid receptor binding | + | 0.5460 | 54.60% |
| Glucocorticoid receptor binding | + | 0.7203 | 72.03% |
| Aromatase binding | - | 0.5156 | 51.56% |
| PPAR gamma | + | 0.6748 | 67.48% |
| Honey bee toxicity | - | 0.8674 | 86.74% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9032 | 90.32% |
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 | 95.32% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.17% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.61% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.08% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.69% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.61% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.41% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.95% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.13% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.49% | 90.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.26% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.08% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.97% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.23% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.13% | 92.62% |
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 | 72292989 |
| LOTUS | LTS0156688 |
| wikiData | Q104171109 |