(2Z,6E,10S,11Z)-12-(2,5-dihydroxy-4-methylphenyl)-10-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,11-trienoic acid
| Internal ID | 32210f47-339a-4055-83bb-316e543f0297 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2Z,6E,10S,11Z)-12-(2,5-dihydroxy-4-methylphenyl)-10-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,11-trienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H38O5/c1-19(2)9-6-12-22(26(30)31)13-7-10-20(3)11-8-15-27(5,32)16-14-23-18-24(28)21(4)17-25(23)29/h9,11,13-14,16-18,28-29,32H,6-8,10,12,15H2,1-5H3,(H,30,31)/b16-14-,20-11+,22-13-/t27-/m0/s1 |
| InChI Key | CSICLPIRUBSEIB-YXZPTPOVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38O5 |
| Molecular Weight | 442.60 g/mol |
| Exact Mass | 442.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 6.43 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | - | 0.6224 | 62.24% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8804 | 88.04% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.8771 | 87.71% |
| OATP1B3 inhibitior | + | 0.8798 | 87.98% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9802 | 98.02% |
| P-glycoprotein inhibitior | + | 0.6750 | 67.50% |
| P-glycoprotein substrate | - | 0.7849 | 78.49% |
| CYP3A4 substrate | + | 0.5548 | 55.48% |
| CYP2C9 substrate | - | 0.7723 | 77.23% |
| CYP2D6 substrate | - | 0.8891 | 88.91% |
| CYP3A4 inhibition | - | 0.6302 | 63.02% |
| CYP2C9 inhibition | - | 0.6579 | 65.79% |
| CYP2C19 inhibition | - | 0.6164 | 61.64% |
| CYP2D6 inhibition | - | 0.9044 | 90.44% |
| CYP1A2 inhibition | - | 0.5707 | 57.07% |
| CYP2C8 inhibition | - | 0.6180 | 61.80% |
| CYP inhibitory promiscuity | - | 0.7950 | 79.50% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7655 | 76.55% |
| Carcinogenicity (trinary) | Non-required | 0.6953 | 69.53% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.8747 | 87.47% |
| Skin irritation | - | 0.5818 | 58.18% |
| Skin corrosion | - | 0.9724 | 97.24% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6463 | 64.63% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6051 | 60.51% |
| skin sensitisation | + | 0.5310 | 53.10% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6211 | 62.11% |
| Acute Oral Toxicity (c) | III | 0.5811 | 58.11% |
| Estrogen receptor binding | + | 0.8160 | 81.60% |
| Androgen receptor binding | + | 0.5208 | 52.08% |
| Thyroid receptor binding | + | 0.6821 | 68.21% |
| Glucocorticoid receptor binding | + | 0.6808 | 68.08% |
| Aromatase binding | + | 0.6135 | 61.35% |
| PPAR gamma | + | 0.8022 | 80.22% |
| Honey bee toxicity | - | 0.8484 | 84.84% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| 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 | 96.69% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.83% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.33% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.64% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.02% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.74% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.16% | 99.17% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.02% | 90.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.27% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.06% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.98% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.15% | 89.00% |
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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| There are no matching plants. |
| PubChem | 163187459 |
| LOTUS | LTS0204815 |
| wikiData | Q104969298 |