1beta,7beta-Dihydroxydehydroabietic acid
| Internal ID | c120e55f-f0ec-4d7a-9f18-7d4bc0a0fc27 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1R,4R,4aS,9S,10aR)-4,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O4/c1-11(2)12-5-6-14-13(9-12)15(21)10-16-19(3,18(23)24)8-7-17(22)20(14,16)4/h5-6,9,11,15-17,21-22H,7-8,10H2,1-4H3,(H,23,24)/t15-,16-,17+,19+,20+/m0/s1 |
| InChI Key | VBGYFFVTLRYZMI-OCBLOMHFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.37 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.6438 | 64.38% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8867 | 88.67% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.9170 | 91.70% |
| OATP1B3 inhibitior | + | 0.9233 | 92.33% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8321 | 83.21% |
| BSEP inhibitior | - | 0.5577 | 55.77% |
| P-glycoprotein inhibitior | - | 0.8723 | 87.23% |
| P-glycoprotein substrate | + | 0.5420 | 54.20% |
| CYP3A4 substrate | + | 0.6083 | 60.83% |
| CYP2C9 substrate | - | 0.6667 | 66.67% |
| CYP2D6 substrate | - | 0.8058 | 80.58% |
| CYP3A4 inhibition | - | 0.7563 | 75.63% |
| CYP2C9 inhibition | - | 0.8942 | 89.42% |
| CYP2C19 inhibition | - | 0.9411 | 94.11% |
| CYP2D6 inhibition | - | 0.9563 | 95.63% |
| CYP1A2 inhibition | - | 0.6017 | 60.17% |
| CYP2C8 inhibition | - | 0.7806 | 78.06% |
| CYP inhibitory promiscuity | - | 0.9649 | 96.49% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8411 | 84.11% |
| Carcinogenicity (trinary) | Non-required | 0.7071 | 70.71% |
| Eye corrosion | - | 0.9950 | 99.50% |
| Eye irritation | - | 0.8610 | 86.10% |
| Skin irritation | + | 0.5713 | 57.13% |
| Skin corrosion | - | 0.9591 | 95.91% |
| Ames mutagenesis | - | 0.8237 | 82.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6220 | 62.20% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5334 | 53.34% |
| skin sensitisation | - | 0.7780 | 77.80% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8063 | 80.63% |
| Acute Oral Toxicity (c) | III | 0.7917 | 79.17% |
| Estrogen receptor binding | + | 0.5345 | 53.45% |
| Androgen receptor binding | + | 0.5700 | 57.00% |
| Thyroid receptor binding | + | 0.7068 | 70.68% |
| Glucocorticoid receptor binding | + | 0.6114 | 61.14% |
| Aromatase binding | + | 0.5294 | 52.94% |
| PPAR gamma | + | 0.7193 | 71.93% |
| Honey bee toxicity | - | 0.8340 | 83.40% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5952 | 59.52% |
| Fish aquatic toxicity | + | 0.9966 | 99.66% |
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 | 96.89% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.72% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.49% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.34% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.46% | 97.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 90.84% | 95.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.48% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.23% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.18% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.86% | 98.95% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.69% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.65% | 90.17% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.55% | 90.24% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.88% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.64% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.31% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.92% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 80.98% | 97.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.84% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.76% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.31% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101733039 |
| LOTUS | LTS0146052 |
| wikiData | Q105283227 |