[(2S)-2-acetyloxy-3-hydroxypropyl] (1S,2R,4aR,8aR)-2,4a,8a-trimethyl-5-(4-methylpent-3-enyl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylate
| Internal ID | 485d6e25-7ae0-40de-8c5a-c2889c551d4c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | [(2S)-2-acetyloxy-3-hydroxypropyl] (1S,2R,4aR,8aR)-2,4a,8a-trimethyl-5-(4-methylpent-3-enyl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40O5/c1-17(2)9-7-10-20-11-8-13-25(6)22(18(3)12-14-24(20,25)5)23(28)29-16-21(15-26)30-19(4)27/h9,11,18,21-22,26H,7-8,10,12-16H2,1-6H3/t18-,21+,22-,24-,25-/m1/s1 |
| InChI Key | QHWXZKKFMSATQN-COYNGRQVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H40O5 |
| Molecular Weight | 420.60 g/mol |
| Exact Mass | 420.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.98 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(2S)-2-acetyloxy-3-hydroxypropyl] (1S,2R,4aR,8aR)-2,4a,8a-trimethyl-5-(4-methylpent-3-enyl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/e0195e60-81bb-11ee-9408-87cdf1fcb5ac.jpg "2D Structure of [(2S)-2-acetyloxy-3-hydroxypropyl] (1S,2R,4aR,8aR)-2,4a,8a-trimethyl-5-(4-methylpent-3-enyl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9818 | 98.18% |
| Caco-2 | + | 0.6281 | 62.81% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8326 | 83.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8524 | 85.24% |
| OATP1B3 inhibitior | + | 0.8030 | 80.30% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5776 | 57.76% |
| BSEP inhibitior | + | 0.9480 | 94.80% |
| P-glycoprotein inhibitior | + | 0.6847 | 68.47% |
| P-glycoprotein substrate | - | 0.6154 | 61.54% |
| CYP3A4 substrate | + | 0.6775 | 67.75% |
| CYP2C9 substrate | - | 0.8092 | 80.92% |
| CYP2D6 substrate | - | 0.8657 | 86.57% |
| CYP3A4 inhibition | - | 0.7278 | 72.78% |
| CYP2C9 inhibition | - | 0.7168 | 71.68% |
| CYP2C19 inhibition | - | 0.8164 | 81.64% |
| CYP2D6 inhibition | - | 0.9435 | 94.35% |
| CYP1A2 inhibition | - | 0.8610 | 86.10% |
| CYP2C8 inhibition | - | 0.6060 | 60.60% |
| CYP inhibitory promiscuity | - | 0.8490 | 84.90% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6028 | 60.28% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9584 | 95.84% |
| Skin irritation | - | 0.7669 | 76.69% |
| Skin corrosion | - | 0.9762 | 97.62% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4695 | 46.95% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6196 | 61.96% |
| skin sensitisation | - | 0.7629 | 76.29% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5913 | 59.13% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7372 | 73.72% |
| Acute Oral Toxicity (c) | III | 0.5265 | 52.65% |
| Estrogen receptor binding | + | 0.7280 | 72.80% |
| Androgen receptor binding | + | 0.6693 | 66.93% |
| Thyroid receptor binding | + | 0.5832 | 58.32% |
| Glucocorticoid receptor binding | + | 0.7121 | 71.21% |
| Aromatase binding | + | 0.6469 | 64.69% |
| PPAR gamma | + | 0.5607 | 56.07% |
| Honey bee toxicity | - | 0.6073 | 60.73% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5255 | 52.55% |
| Fish aquatic toxicity | + | 0.9929 | 99.29% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.13% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.64% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.27% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.25% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.48% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.05% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.58% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.23% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.07% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.00% | 86.33% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 82.73% | 86.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.37% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.67% | 97.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.45% | 94.00% |
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 | 9979549 |
| LOTUS | LTS0011900 |
| wikiData | Q105221182 |