19-[[(E)-3-(4-Methoxyphenyl)propenoyl]oxy]labda-13(16),14-dien-8-ol
| Internal ID | 417bdfd1-6548-44b3-823d-bd56ab115f05 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC1(CCCC2(C1CCC(C2CCC(=C)C=C)(C)O)C)COC(=O)C=CC3=CC=C(C=C3)OC |
| SMILES (Isomeric) | C[C@@]1(CCC[C@]2([C@H]1CC[C@@]([C@@H]2CCC(=C)C=C)(C)O)C)COC(=O)/C=C/C3=CC=C(C=C3)OC |
| InChI | InChI=1S/C30H42O4/c1-7-22(2)9-15-26-29(4)19-8-18-28(3,25(29)17-20-30(26,5)32)21-34-27(31)16-12-23-10-13-24(33-6)14-11-23/h7,10-14,16,25-26,32H,1-2,8-9,15,17-21H2,3-6H3/b16-12+/t25-,26+,28+,29-,30+/m0/s1 |
| InChI Key | UMLDOSNQGZWGBQ-AHQCWXFASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O4 |
| Molecular Weight | 466.70 g/mol |
| Exact Mass | 466.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 7.80 |
| Atomic LogP (AlogP) | 6.75 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 19-[[(E)-3-(4-Methoxyphenyl)propenoyl]oxy]labda-13(16),14-dien-8-ol](https://plantaedb.com/storage/docs/compounds/2023/07/19-e-3-4-methoxyphenylpropenoyloxylabda-131614-dien-8-ol.jpg "2D Structure of 19-[[(E)-3-(4-Methoxyphenyl)propenoyl]oxy]labda-13(16),14-dien-8-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | - | 0.7340 | 73.40% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8668 | 86.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8407 | 84.07% |
| OATP1B3 inhibitior | + | 0.8525 | 85.25% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9857 | 98.57% |
| P-glycoprotein inhibitior | + | 0.7682 | 76.82% |
| P-glycoprotein substrate | - | 0.6681 | 66.81% |
| CYP3A4 substrate | + | 0.6793 | 67.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8747 | 87.47% |
| CYP3A4 inhibition | + | 0.5348 | 53.48% |
| CYP2C9 inhibition | - | 0.5531 | 55.31% |
| CYP2C19 inhibition | + | 0.5185 | 51.85% |
| CYP2D6 inhibition | - | 0.9373 | 93.73% |
| CYP1A2 inhibition | + | 0.5725 | 57.25% |
| CYP2C8 inhibition | + | 0.7443 | 74.43% |
| CYP inhibitory promiscuity | - | 0.8004 | 80.04% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6882 | 68.82% |
| Eye corrosion | - | 0.9949 | 99.49% |
| Eye irritation | - | 0.9130 | 91.30% |
| Skin irritation | - | 0.6400 | 64.00% |
| Skin corrosion | - | 0.9708 | 97.08% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9007 | 90.07% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6652 | 66.52% |
| skin sensitisation | - | 0.8373 | 83.73% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8420 | 84.20% |
| Acute Oral Toxicity (c) | III | 0.6330 | 63.30% |
| Estrogen receptor binding | + | 0.8358 | 83.58% |
| Androgen receptor binding | + | 0.7205 | 72.05% |
| Thyroid receptor binding | + | 0.6947 | 69.47% |
| Glucocorticoid receptor binding | + | 0.8078 | 80.78% |
| Aromatase binding | + | 0.6981 | 69.81% |
| PPAR gamma | + | 0.6259 | 62.59% |
| Honey bee toxicity | - | 0.8182 | 81.82% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| 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 | 98.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.31% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.22% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.68% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.00% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.03% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.36% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.57% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.31% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.04% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.66% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.26% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.14% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.66% | 92.94% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.04% | 93.99% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.88% | 91.49% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.69% | 91.19% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 81.81% | 89.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101675267 |
| NPASS | NPC299552 |
| LOTUS | LTS0009206 |
| wikiData | Q105275608 |