3-(5-Hydroxy-2,6-dimethyl-7-oxoocta-1,3-dienyl)-5-(9-hydroxy-6-methyldeca-2,4-dien-2-yl)-4-methyloxolan-2-one
| Internal ID | 44db0767-d058-4ae8-98ba-8f5ea1903257 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 3-(5-hydroxy-2,6-dimethyl-7-oxoocta-1,3-dienyl)-5-(9-hydroxy-6-methyldeca-2,4-dien-2-yl)-4-methyloxolan-2-one |
| SMILES (Canonical) | CC1C(C(=O)OC1C(=CC=CC(C)CCC(C)O)C)C=C(C)C=CC(C(C)C(=O)C)O |
| SMILES (Isomeric) | CC1C(C(=O)OC1C(=CC=CC(C)CCC(C)O)C)C=C(C)C=CC(C(C)C(=O)C)O |
| InChI | InChI=1S/C26H40O5/c1-16(11-13-19(4)27)9-8-10-18(3)25-21(6)23(26(30)31-25)15-17(2)12-14-24(29)20(5)22(7)28/h8-10,12,14-16,19-21,23-25,27,29H,11,13H2,1-7H3 |
| InChI Key | ADWWLOBNTPXVSY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40O5 |
| Molecular Weight | 432.60 g/mol |
| Exact Mass | 432.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.55 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9725 | 97.25% |
| Caco-2 | - | 0.5782 | 57.82% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6507 | 65.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8742 | 87.42% |
| OATP1B3 inhibitior | + | 0.9457 | 94.57% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8864 | 88.64% |
| P-glycoprotein inhibitior | + | 0.6617 | 66.17% |
| P-glycoprotein substrate | + | 0.5167 | 51.67% |
| CYP3A4 substrate | + | 0.6478 | 64.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8777 | 87.77% |
| CYP3A4 inhibition | - | 0.7944 | 79.44% |
| CYP2C9 inhibition | - | 0.9171 | 91.71% |
| CYP2C19 inhibition | - | 0.8719 | 87.19% |
| CYP2D6 inhibition | - | 0.9322 | 93.22% |
| CYP1A2 inhibition | - | 0.7968 | 79.68% |
| CYP2C8 inhibition | - | 0.8641 | 86.41% |
| CYP inhibitory promiscuity | - | 0.9453 | 94.53% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9128 | 91.28% |
| Carcinogenicity (trinary) | Non-required | 0.6063 | 60.63% |
| Eye corrosion | - | 0.9613 | 96.13% |
| Eye irritation | - | 0.9506 | 95.06% |
| Skin irritation | - | 0.5187 | 51.87% |
| Skin corrosion | - | 0.8517 | 85.17% |
| Ames mutagenesis | - | 0.5747 | 57.47% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7138 | 71.38% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8073 | 80.73% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6791 | 67.91% |
| Acute Oral Toxicity (c) | III | 0.4692 | 46.92% |
| Estrogen receptor binding | + | 0.6998 | 69.98% |
| Androgen receptor binding | - | 0.6712 | 67.12% |
| Thyroid receptor binding | + | 0.6190 | 61.90% |
| Glucocorticoid receptor binding | + | 0.6172 | 61.72% |
| Aromatase binding | + | 0.5434 | 54.34% |
| PPAR gamma | + | 0.6049 | 60.49% |
| Honey bee toxicity | - | 0.8070 | 80.70% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.8696 | 86.96% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.68% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.07% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.23% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.42% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.63% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.14% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.67% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.04% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.93% | 96.47% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.30% | 98.59% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.58% | 89.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.20% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.18% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162946837 |
| LOTUS | LTS0174900 |
| wikiData | Q103816026 |