(13S)-15-Hydroxylabd-8(20)-en-19-oic acid methyl ester
| Internal ID | 21cfa462-3772-4493-b84f-694af1c8054d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (1S,4aR,5S,8aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-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)CCO |
| SMILES (Isomeric) | C[C@@H](CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)OC)C)CCO |
| InChI | InChI=1S/C21H36O3/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/h15,17-18,22H,2,6-14H2,1,3-5H3/t15-,17-,18+,20+,21-/m0/s1 |
| InChI Key | RBLSXVITVQCZSU-SQFBREILSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H36O3 |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.74 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9886 | 98.86% |
| Caco-2 | + | 0.7720 | 77.20% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6578 | 65.78% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.8779 | 87.79% |
| OATP1B3 inhibitior | + | 0.8839 | 88.39% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.6313 | 63.13% |
| P-glycoprotein inhibitior | - | 0.6682 | 66.82% |
| P-glycoprotein substrate | - | 0.5467 | 54.67% |
| CYP3A4 substrate | + | 0.6470 | 64.70% |
| CYP2C9 substrate | - | 0.7834 | 78.34% |
| CYP2D6 substrate | - | 0.8249 | 82.49% |
| CYP3A4 inhibition | - | 0.5363 | 53.63% |
| CYP2C9 inhibition | - | 0.7015 | 70.15% |
| CYP2C19 inhibition | - | 0.7696 | 76.96% |
| CYP2D6 inhibition | - | 0.9166 | 91.66% |
| CYP1A2 inhibition | - | 0.7885 | 78.85% |
| CYP2C8 inhibition | - | 0.8662 | 86.62% |
| CYP inhibitory promiscuity | - | 0.7872 | 78.72% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6634 | 66.34% |
| Eye corrosion | - | 0.9816 | 98.16% |
| Eye irritation | - | 0.8613 | 86.13% |
| Skin irritation | - | 0.6459 | 64.59% |
| Skin corrosion | - | 0.9743 | 97.43% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4949 | 49.49% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.7423 | 74.23% |
| skin sensitisation | - | 0.6684 | 66.84% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8138 | 81.38% |
| Acute Oral Toxicity (c) | III | 0.8005 | 80.05% |
| Estrogen receptor binding | + | 0.7079 | 70.79% |
| Androgen receptor binding | + | 0.6014 | 60.14% |
| Thyroid receptor binding | + | 0.6307 | 63.07% |
| Glucocorticoid receptor binding | + | 0.7668 | 76.68% |
| Aromatase binding | - | 0.4948 | 49.48% |
| PPAR gamma | - | 0.5673 | 56.73% |
| Honey bee toxicity | - | 0.8372 | 83.72% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9926 | 99.26% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.98% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.71% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.55% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.85% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.49% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.97% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.70% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.10% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.82% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.80% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.89% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.48% | 94.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.35% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.28% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.57% | 95.56% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.39% | 97.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.28% | 95.50% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.58% | 95.36% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.45% | 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 | 101987389 |
| NPASS | NPC101864 |
| LOTUS | LTS0175740 |
| wikiData | Q105233182 |