(2E,6E,10R)-12-(2,5-dihydroxy-3-methylphenyl)-10-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6-dienoic acid
| Internal ID | dc080619-fae0-44da-b43c-1eb3a64820bc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2E,6E,10R)-12-(2,5-dihydroxy-3-methylphenyl)-10-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6-dienoic acid |
| SMILES (Canonical) | CC1=CC(=CC(=C1O)CCC(C)(CCC=C(C)CCC=C(CCC=C(C)C)C(=O)O)O)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1O)CC[C@@](C)(CC/C=C(\C)/CC/C=C(\CCC=C(C)C)/C(=O)O)O)O |
| InChI | InChI=1S/C27H40O5/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)17-21(4)25(23)29/h9,11,13,17-18,28-29,32H,6-8,10,12,14-16H2,1-5H3,(H,30,31)/b20-11+,22-13+/t27-/m1/s1 |
| InChI Key | KDPOESSIVGQJTQ-IGRQAULMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O5 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 444.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.35 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | - | 0.6524 | 65.24% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8804 | 88.04% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8399 | 83.99% |
| OATP1B3 inhibitior | + | 0.8798 | 87.98% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9546 | 95.46% |
| P-glycoprotein inhibitior | + | 0.5823 | 58.23% |
| P-glycoprotein substrate | - | 0.7616 | 76.16% |
| CYP3A4 substrate | + | 0.5900 | 59.00% |
| CYP2C9 substrate | - | 0.5816 | 58.16% |
| CYP2D6 substrate | - | 0.8957 | 89.57% |
| 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 | + | 0.5478 | 54.78% |
| CYP inhibitory promiscuity | - | 0.7950 | 79.50% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7655 | 76.55% |
| Carcinogenicity (trinary) | Non-required | 0.6953 | 69.53% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.8003 | 80.03% |
| Skin irritation | - | 0.5818 | 58.18% |
| Skin corrosion | - | 0.9724 | 97.24% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6623 | 66.23% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5823 | 58.23% |
| skin sensitisation | + | 0.5310 | 53.10% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7546 | 75.46% |
| Acute Oral Toxicity (c) | III | 0.5811 | 58.11% |
| Estrogen receptor binding | + | 0.7539 | 75.39% |
| Androgen receptor binding | + | 0.6972 | 69.72% |
| Thyroid receptor binding | + | 0.6246 | 62.46% |
| Glucocorticoid receptor binding | + | 0.6064 | 60.64% |
| Aromatase binding | + | 0.6375 | 63.75% |
| PPAR gamma | + | 0.7767 | 77.67% |
| Honey bee toxicity | - | 0.8510 | 85.10% |
| Biodegradation | - | 0.7750 | 77.50% |
| 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 | 98.23% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.77% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.54% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.22% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.13% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.00% | 99.17% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.49% | 90.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.13% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.61% | 89.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 84.56% | 83.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.67% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.09% | 96.95% |
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 | 163193980 |
| LOTUS | LTS0186683 |
| wikiData | Q105139312 |