3-[5-[2-(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)ethyl]-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one
| Internal ID | 9daf09dd-e76b-4174-bc7e-73a211c4092e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 3-[5-[2-(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)ethyl]-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CCC3=CCC(OC3)C4=CC(=O)OC4O)CCCC2=C)C |
| SMILES (Isomeric) | CC1CCC2(C(C1(C)CCC3=CCC(OC3)C4=CC(=O)OC4O)CCCC2=C)C |
| InChI | InChI=1S/C25H36O4/c1-16-6-5-7-21-24(16,3)12-10-17(2)25(21,4)13-11-18-8-9-20(28-15-18)19-14-22(26)29-23(19)27/h8,14,17,20-21,23,27H,1,5-7,9-13,15H2,2-4H3 |
| InChI Key | CVAZWHZRZNYCOV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O4 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 5.08 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-[5-[2-(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)ethyl]-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/b75d0190-85d9-11ee-9739-876dfa3d4c73.jpg "2D Structure of 3-[5-[2-(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)ethyl]-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9765 | 97.65% |
| Caco-2 | - | 0.6574 | 65.74% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7825 | 78.25% |
| OATP2B1 inhibitior | - | 0.8646 | 86.46% |
| OATP1B1 inhibitior | + | 0.8229 | 82.29% |
| OATP1B3 inhibitior | + | 0.8731 | 87.31% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7425 | 74.25% |
| P-glycoprotein inhibitior | + | 0.5812 | 58.12% |
| P-glycoprotein substrate | - | 0.6593 | 65.93% |
| CYP3A4 substrate | + | 0.6810 | 68.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8923 | 89.23% |
| CYP3A4 inhibition | - | 0.7921 | 79.21% |
| CYP2C9 inhibition | - | 0.8759 | 87.59% |
| CYP2C19 inhibition | - | 0.8804 | 88.04% |
| CYP2D6 inhibition | - | 0.9529 | 95.29% |
| CYP1A2 inhibition | - | 0.7582 | 75.82% |
| CYP2C8 inhibition | + | 0.4527 | 45.27% |
| CYP inhibitory promiscuity | - | 0.8494 | 84.94% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5786 | 57.86% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9051 | 90.51% |
| Skin irritation | + | 0.5537 | 55.37% |
| Skin corrosion | - | 0.9325 | 93.25% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6795 | 67.95% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6033 | 60.33% |
| skin sensitisation | - | 0.8755 | 87.55% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5716 | 57.16% |
| Acute Oral Toxicity (c) | I | 0.5380 | 53.80% |
| Estrogen receptor binding | + | 0.8460 | 84.60% |
| Androgen receptor binding | + | 0.5679 | 56.79% |
| Thyroid receptor binding | + | 0.6949 | 69.49% |
| Glucocorticoid receptor binding | + | 0.7010 | 70.10% |
| Aromatase binding | + | 0.5869 | 58.69% |
| PPAR gamma | + | 0.6324 | 63.24% |
| Honey bee toxicity | - | 0.7964 | 79.64% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9926 | 99.26% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.16% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.02% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.43% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.05% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.94% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.46% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.30% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.59% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.42% | 95.93% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.62% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.22% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.20% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.74% | 96.61% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.60% | 99.23% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.62% | 83.57% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.32% | 92.94% |
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 | 72752738 |
| LOTUS | LTS0241865 |
| wikiData | Q104970632 |