14-Hydroxy-15-norlabd-8(20)-en-19-oic acid methyl ester
| Internal ID | 089e641d-5025-4a79-a370-ed641aef8c96 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (1S,4aR,5S,8aR)-5-[(3S)-4-hydroxy-3-methylbutyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| SMILES (Canonical) | CC(CCC1C(=C)CCC2C1(CCCC2(C)C(=O)OC)C)CO |
| SMILES (Isomeric) | C[C@@H](CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)OC)C)CO |
| InChI | InChI=1S/C20H34O3/c1-14(13-21)7-9-16-15(2)8-10-17-19(16,3)11-6-12-20(17,4)18(22)23-5/h14,16-17,21H,2,6-13H2,1,3-5H3/t14-,16-,17+,19+,20-/m0/s1 |
| InChI Key | FYSWOGDQLZZJNN-BEUFEYIVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O3 |
| Molecular Weight | 322.50 g/mol |
| Exact Mass | 322.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.35 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | + | 0.7738 | 77.38% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7030 | 70.30% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.8983 | 89.83% |
| OATP1B3 inhibitior | + | 0.7989 | 79.89% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.6103 | 61.03% |
| P-glycoprotein inhibitior | - | 0.7719 | 77.19% |
| P-glycoprotein substrate | - | 0.6216 | 62.16% |
| CYP3A4 substrate | + | 0.6518 | 65.18% |
| CYP2C9 substrate | - | 0.7834 | 78.34% |
| CYP2D6 substrate | - | 0.8249 | 82.49% |
| CYP3A4 inhibition | - | 0.5701 | 57.01% |
| CYP2C9 inhibition | + | 0.6007 | 60.07% |
| CYP2C19 inhibition | - | 0.5830 | 58.30% |
| CYP2D6 inhibition | - | 0.9162 | 91.62% |
| CYP1A2 inhibition | - | 0.7297 | 72.97% |
| CYP2C8 inhibition | - | 0.8778 | 87.78% |
| CYP inhibitory promiscuity | - | 0.6806 | 68.06% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8820 | 88.20% |
| Carcinogenicity (trinary) | Non-required | 0.6353 | 63.53% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | - | 0.8451 | 84.51% |
| Skin irritation | - | 0.7502 | 75.02% |
| Skin corrosion | - | 0.9811 | 98.11% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5836 | 58.36% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.7618 | 76.18% |
| skin sensitisation | - | 0.6334 | 63.34% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8056 | 80.56% |
| Acute Oral Toxicity (c) | III | 0.6634 | 66.34% |
| Estrogen receptor binding | + | 0.6836 | 68.36% |
| Androgen receptor binding | + | 0.5764 | 57.64% |
| Thyroid receptor binding | + | 0.6642 | 66.42% |
| Glucocorticoid receptor binding | + | 0.7580 | 75.80% |
| Aromatase binding | + | 0.5685 | 56.85% |
| PPAR gamma | - | 0.6167 | 61.67% |
| Honey bee toxicity | - | 0.8807 | 88.07% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.32% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.21% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.73% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.97% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.65% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.64% | 91.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.51% | 91.07% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.28% | 82.69% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.74% | 96.47% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.95% | 97.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.52% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.33% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.31% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.45% | 95.89% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.31% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.65% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.48% | 94.33% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.22% | 95.58% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.95% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.09% | 95.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.06% | 91.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.98% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.77% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101675263 |
| NPASS | NPC169949 |
| LOTUS | LTS0115512 |
| wikiData | Q105004698 |