(13E)-15-Hydroxylabda-8(20),13-dien-19-oic acid methyl ester
| Internal ID | 7908f745-554c-40b2-9fb4-f8a8c38e236e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (1S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| SMILES (Canonical) | CC(=CCO)CCC1C(=C)CCC2C1(CCCC2(C)C(=O)OC)C |
| SMILES (Isomeric) | C/C(=C\CO)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)OC)C |
| InChI | InChI=1S/C21H34O3/c1-15(11-14-22)7-9-17-16(2)8-10-18-20(17,3)12-6-13-21(18,4)19(23)24-5/h11,17-18,22H,2,6-10,12-14H2,1,3-5H3/b15-11+/t17-,18+,20+,21-/m0/s1 |
| InChI Key | LPLVHEIZIMARCP-LCYMFIOTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O3 |
| Molecular Weight | 334.50 g/mol |
| Exact Mass | 334.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.66 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9859 | 98.59% |
| Caco-2 | + | 0.8571 | 85.71% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6482 | 64.82% |
| OATP2B1 inhibitior | - | 0.8648 | 86.48% |
| OATP1B1 inhibitior | + | 0.8508 | 85.08% |
| OATP1B3 inhibitior | + | 0.8130 | 81.30% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.7208 | 72.08% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.6906 | 69.06% |
| CYP3A4 substrate | + | 0.6620 | 66.20% |
| CYP2C9 substrate | - | 0.7834 | 78.34% |
| CYP2D6 substrate | - | 0.8249 | 82.49% |
| CYP3A4 inhibition | - | 0.6231 | 62.31% |
| CYP2C9 inhibition | - | 0.5435 | 54.35% |
| CYP2C19 inhibition | - | 0.6095 | 60.95% |
| CYP2D6 inhibition | - | 0.9041 | 90.41% |
| CYP1A2 inhibition | - | 0.7037 | 70.37% |
| CYP2C8 inhibition | - | 0.6893 | 68.93% |
| CYP inhibitory promiscuity | - | 0.6499 | 64.99% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8620 | 86.20% |
| Carcinogenicity (trinary) | Non-required | 0.6457 | 64.57% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.8666 | 86.66% |
| Skin irritation | - | 0.6962 | 69.62% |
| Skin corrosion | - | 0.9820 | 98.20% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7582 | 75.82% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.8226 | 82.26% |
| skin sensitisation | - | 0.6408 | 64.08% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8064 | 80.64% |
| Acute Oral Toxicity (c) | III | 0.7593 | 75.93% |
| Estrogen receptor binding | + | 0.6823 | 68.23% |
| Androgen receptor binding | + | 0.6492 | 64.92% |
| Thyroid receptor binding | + | 0.5898 | 58.98% |
| Glucocorticoid receptor binding | + | 0.7134 | 71.34% |
| Aromatase binding | + | 0.5954 | 59.54% |
| PPAR gamma | + | 0.5845 | 58.45% |
| Honey bee toxicity | - | 0.8288 | 82.88% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| 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 | 98.76% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.31% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.21% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.17% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.79% | 96.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.08% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.95% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.29% | 91.19% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.60% | 97.93% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.14% | 91.24% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.46% | 82.69% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.24% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.51% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.24% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.77% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.29% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.03% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.45% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.38% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.53% | 100.00% |
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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| PubChem | 14060410 |
| NPASS | NPC195777 |
| LOTUS | LTS0180854 |
| wikiData | Q105155229 |