[3,5,13-Trihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]methyl acetate
| Internal ID | 8fa42a7c-e43b-4d47-9d83-e52d2a422e38 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids |
| IUPAC Name | [3,5,13-trihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H36O6/c1-13(24)28-12-22(27)7-6-21-10-15(22)8-14(21)4-5-16-19(2,11-23)17(25)9-18(26)20(16,21)3/h14-18,23,25-27H,4-12H2,1-3H3 |
| InChI Key | LAIHSBAQZMTLQU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O6 |
| Molecular Weight | 396.50 g/mol |
| Exact Mass | 396.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.63 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [3,5,13-Trihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/741ed4f0-80fc-11ee-ac69-97336858c2a1.jpg "2D Structure of [3,5,13-Trihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9211 | 92.11% |
| Caco-2 | - | 0.6541 | 65.41% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6776 | 67.76% |
| OATP2B1 inhibitior | - | 0.7250 | 72.50% |
| OATP1B1 inhibitior | + | 0.9118 | 91.18% |
| OATP1B3 inhibitior | + | 0.9093 | 90.93% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6471 | 64.71% |
| P-glycoprotein inhibitior | - | 0.8140 | 81.40% |
| P-glycoprotein substrate | - | 0.5868 | 58.68% |
| CYP3A4 substrate | + | 0.6927 | 69.27% |
| CYP2C9 substrate | - | 0.8163 | 81.63% |
| CYP2D6 substrate | - | 0.8503 | 85.03% |
| CYP3A4 inhibition | - | 0.9045 | 90.45% |
| CYP2C9 inhibition | - | 0.7639 | 76.39% |
| CYP2C19 inhibition | - | 0.7208 | 72.08% |
| CYP2D6 inhibition | - | 0.9649 | 96.49% |
| CYP1A2 inhibition | - | 0.8548 | 85.48% |
| CYP2C8 inhibition | - | 0.6219 | 62.19% |
| CYP inhibitory promiscuity | - | 0.9485 | 94.85% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7241 | 72.41% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.9449 | 94.49% |
| Skin irritation | - | 0.5809 | 58.09% |
| Skin corrosion | - | 0.9624 | 96.24% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6140 | 61.40% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | - | 0.9367 | 93.67% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4727 | 47.27% |
| Acute Oral Toxicity (c) | III | 0.5176 | 51.76% |
| Estrogen receptor binding | + | 0.8609 | 86.09% |
| Androgen receptor binding | + | 0.6023 | 60.23% |
| Thyroid receptor binding | + | 0.5714 | 57.14% |
| Glucocorticoid receptor binding | + | 0.7901 | 79.01% |
| Aromatase binding | + | 0.7704 | 77.04% |
| PPAR gamma | - | 0.6238 | 62.38% |
| Honey bee toxicity | - | 0.8004 | 80.04% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5107 | 51.07% |
| Fish aquatic toxicity | + | 0.9359 | 93.59% |
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 | 97.12% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.67% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 95.66% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.59% | 91.11% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.09% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.38% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.30% | 82.69% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.58% | 83.82% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.73% | 97.79% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.53% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.02% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.44% | 94.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.35% | 95.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.62% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.57% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.33% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.54% | 94.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.23% | 97.93% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 84.20% | 91.65% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.04% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.18% | 92.62% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.00% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.33% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.15% | 100.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 81.41% | 92.95% |
| CHEMBL236 | P41143 | Delta opioid receptor | 80.69% | 99.35% |
| CHEMBL5028 | O14672 | ADAM10 | 80.56% | 97.50% |
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 | 162814158 |
| LOTUS | LTS0045311 |
| wikiData | Q104170757 |