(-)-(1R,4R,6S,7S)-2-caren-4,8-olide
| Internal ID | 30c456f4-32f8-4f28-867b-5868a9e05050 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1S,2S,5R,8R)-2,6-dimethyl-4-oxatricyclo[3.3.1.02,8]non-6-en-3-one |
| SMILES (Canonical) | CC1=CC2C3C2(C(=O)OC1C3)C |
| SMILES (Isomeric) | CC1=C[C@@H]2[C@H]3[C@@]2(C(=O)O[C@@H]1C3)C |
| InChI | InChI=1S/C10H12O2/c1-5-3-6-7-4-8(5)12-9(11)10(6,7)2/h3,6-8H,4H2,1-2H3/t6-,7+,8-,10-/m1/s1 |
| InChI Key | IJLJJAHRFJVXPZ-IBCQBUCCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H12O2 |
| Molecular Weight | 164.20 g/mol |
| Exact Mass | 164.083729621 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.51 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| (1S,2S,5R,8R)-2,6-dimethyl-4-oxatricyclo[3.3.1.02,8]non-6-en-3-one |
| (1S,2S,5R,8R)-2,6-dimethyl-4-oxatricyclo(3.3.1.02,8)non-6-en-3-one |
| RefChem:67591 |
| CHEBI:207863 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | - | 0.5347 | 53.47% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5170 | 51.70% |
| OATP2B1 inhibitior | - | 0.8524 | 85.24% |
| OATP1B1 inhibitior | + | 0.9421 | 94.21% |
| OATP1B3 inhibitior | + | 0.9742 | 97.42% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9495 | 94.95% |
| P-glycoprotein inhibitior | - | 0.9470 | 94.70% |
| P-glycoprotein substrate | - | 0.9116 | 91.16% |
| CYP3A4 substrate | + | 0.5267 | 52.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8079 | 80.79% |
| CYP3A4 inhibition | - | 0.6965 | 69.65% |
| CYP2C9 inhibition | - | 0.9161 | 91.61% |
| CYP2C19 inhibition | - | 0.5895 | 58.95% |
| CYP2D6 inhibition | - | 0.9299 | 92.99% |
| CYP1A2 inhibition | - | 0.6118 | 61.18% |
| CYP2C8 inhibition | - | 0.9581 | 95.81% |
| CYP inhibitory promiscuity | - | 0.7674 | 76.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9213 | 92.13% |
| Carcinogenicity (trinary) | Non-required | 0.5219 | 52.19% |
| Eye corrosion | - | 0.9786 | 97.86% |
| Eye irritation | + | 0.6967 | 69.67% |
| Skin irritation | + | 0.5353 | 53.53% |
| Skin corrosion | - | 0.9160 | 91.60% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6221 | 62.21% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.8250 | 82.50% |
| skin sensitisation | + | 0.6598 | 65.98% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6908 | 69.08% |
| Acute Oral Toxicity (c) | III | 0.5380 | 53.80% |
| Estrogen receptor binding | - | 0.7839 | 78.39% |
| Androgen receptor binding | - | 0.7525 | 75.25% |
| Thyroid receptor binding | - | 0.8441 | 84.41% |
| Glucocorticoid receptor binding | - | 0.8334 | 83.34% |
| Aromatase binding | - | 0.8134 | 81.34% |
| PPAR gamma | - | 0.7252 | 72.52% |
| Honey bee toxicity | - | 0.7382 | 73.82% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8640 | 86.40% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.49% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.17% | 99.23% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.46% | 86.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.26% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.92% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.53% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.06% | 94.80% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.19% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 56834225 |
| LOTUS | LTS0017473 |
| wikiData | Q77516820 |