(8alpha)-9,16-Dihydroxylabda-13-ene-15-oic acid gamma-lactone
| Internal ID | 1effb84c-7c2e-426a-97ac-ab0b62d5eea8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 3-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one |
| SMILES (Canonical) | CC1CCC2C(CCCC2(C1(CCC3=CC(=O)OC3)O)C)(C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H]2[C@@]([C@]1(CCC3=CC(=O)OC3)O)(CCCC2(C)C)C |
| InChI | InChI=1S/C20H32O3/c1-14-6-7-16-18(2,3)9-5-10-19(16,4)20(14,22)11-8-15-12-17(21)23-13-15/h12,14,16,22H,5-11,13H2,1-4H3/t14-,16+,19+,20-/m1/s1 |
| InChI Key | NKNBWLXFSRLYGQ-MWHZBGGUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O3 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.24 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.7077 | 70.77% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8378 | 83.78% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.8738 | 87.38% |
| OATP1B3 inhibitior | + | 0.9616 | 96.16% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8173 | 81.73% |
| P-glycoprotein inhibitior | - | 0.7634 | 76.34% |
| P-glycoprotein substrate | - | 0.7051 | 70.51% |
| CYP3A4 substrate | + | 0.5942 | 59.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9147 | 91.47% |
| CYP3A4 inhibition | - | 0.5597 | 55.97% |
| CYP2C9 inhibition | - | 0.7564 | 75.64% |
| CYP2C19 inhibition | - | 0.7693 | 76.93% |
| CYP2D6 inhibition | - | 0.9294 | 92.94% |
| CYP1A2 inhibition | - | 0.8768 | 87.68% |
| CYP2C8 inhibition | - | 0.6193 | 61.93% |
| CYP inhibitory promiscuity | - | 0.7818 | 78.18% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5978 | 59.78% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.7174 | 71.74% |
| Skin irritation | + | 0.4941 | 49.41% |
| Skin corrosion | - | 0.9468 | 94.68% |
| Ames mutagenesis | - | 0.7170 | 71.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3978 | 39.78% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5555 | 55.55% |
| skin sensitisation | - | 0.7460 | 74.60% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7802 | 78.02% |
| Acute Oral Toxicity (c) | III | 0.6231 | 62.31% |
| Estrogen receptor binding | + | 0.8147 | 81.47% |
| Androgen receptor binding | + | 0.5947 | 59.47% |
| Thyroid receptor binding | + | 0.5679 | 56.79% |
| Glucocorticoid receptor binding | + | 0.7732 | 77.32% |
| Aromatase binding | + | 0.6718 | 67.18% |
| PPAR gamma | + | 0.6134 | 61.34% |
| Honey bee toxicity | - | 0.8853 | 88.53% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9910 | 99.10% |
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 | 97.00% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.88% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.61% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.21% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.07% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.03% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.83% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.59% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.86% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.48% | 82.69% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.92% | 86.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.44% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.15% | 89.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.23% | 96.25% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.06% | 83.57% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.61% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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