8(17),13-Labdadien-15,16-olide
| Internal ID | 5d37602e-7a1c-40a2-b09e-9482aee48814 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O2/c1-14-6-9-17-19(2,3)10-5-11-20(17,4)16(14)8-7-15-12-18(21)22-13-15/h12,16-17H,1,5-11,13H2,2-4H3/t16-,17-,20+/m0/s1 |
| InChI Key | RUXYUBRFOACSMM-ABSDTBQOSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.05 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 83324-51-0 |
| Labda-8(17),13(14)-dien-15,16-olide |
| 3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one |
| orb1683303 |
| CHEMBL4173021 |
| AKOS032962284 |
| FS-9080 |
| CS-0023269 |
| 3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylene-decalin-1-yl]ethyl]-2H-furan-5-one |
| 2(5H)-Furanone, 4-[2-(decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl)ethyl]-, [1S-(1,4a,8a)]-; 4-[2-[(1S,4aS,8aS)-Decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]ethyl]-2(5H)-furanone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.7224 | 72.24% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5503 | 55.03% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.8487 | 84.87% |
| OATP1B3 inhibitior | + | 0.7912 | 79.12% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.5861 | 58.61% |
| P-glycoprotein inhibitior | - | 0.6074 | 60.74% |
| P-glycoprotein substrate | - | 0.7944 | 79.44% |
| CYP3A4 substrate | + | 0.6360 | 63.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9102 | 91.02% |
| CYP3A4 inhibition | - | 0.7630 | 76.30% |
| CYP2C9 inhibition | - | 0.7409 | 74.09% |
| CYP2C19 inhibition | + | 0.6682 | 66.82% |
| CYP2D6 inhibition | - | 0.8885 | 88.85% |
| CYP1A2 inhibition | + | 0.5191 | 51.91% |
| CYP2C8 inhibition | + | 0.4559 | 45.59% |
| CYP inhibitory promiscuity | - | 0.6173 | 61.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5707 | 57.07% |
| Eye corrosion | - | 0.9743 | 97.43% |
| Eye irritation | - | 0.5508 | 55.08% |
| Skin irritation | - | 0.6240 | 62.40% |
| Skin corrosion | - | 0.9532 | 95.32% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7391 | 73.91% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5774 | 57.74% |
| skin sensitisation | - | 0.5597 | 55.97% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4895 | 48.95% |
| Acute Oral Toxicity (c) | III | 0.7595 | 75.95% |
| Estrogen receptor binding | + | 0.6175 | 61.75% |
| Androgen receptor binding | + | 0.6531 | 65.31% |
| Thyroid receptor binding | + | 0.5935 | 59.35% |
| Glucocorticoid receptor binding | + | 0.7904 | 79.04% |
| Aromatase binding | + | 0.5728 | 57.28% |
| PPAR gamma | + | 0.6715 | 67.15% |
| Honey bee toxicity | - | 0.8101 | 81.01% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.05% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.15% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.96% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.06% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.13% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.04% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.52% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.11% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.66% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.34% | 93.04% |
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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| PubChem | 24741370 |
| NPASS | NPC35655 |
| LOTUS | LTS0121105 |
| wikiData | Q105245877 |