Ochracene A
| Internal ID | b4c6e8ec-7d74-46ad-bd7e-a4b90053e9e9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | (1R,4R,4aS,9aR)-1-hydroxy-6,7,9a-trimethyl-1,2,3,4,4a,9-hexahydrobenzo[7]annulene-4-carboxylic acid |
| SMILES (Canonical) | CC1=CCC2(C(CCC(C2C=C1C)C(=O)O)O)C |
| SMILES (Isomeric) | CC1=CC[C@]2([C@@H](CC[C@H]([C@@H]2C=C1C)C(=O)O)O)C |
| InChI | InChI=1S/C15H22O3/c1-9-6-7-15(3)12(8-10(9)2)11(14(17)18)4-5-13(15)16/h6,8,11-13,16H,4-5,7H2,1-3H3,(H,17,18)/t11-,12+,13-,15-/m1/s1 |
| InChI Key | JTFFSQBFSNENGR-QVHKTLOISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.76 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (1R,4R,4aS,9aR)-1-hydroxy-6,7,9a-trimethyl-1,2,3,4,4a,9-hexahydrobenzo[7]annulene-4-carboxylic acid |
| (1R,4R,4AR,9as)-4-hydroxy-4a,7,8-trimethyl-2,3,4,4a,5,9a-hexahydro-1H-benzo(7)annulene-1-carboxylate |
| (1R,4R,4AR,9as)-4-hydroxy-4a,7,8-trimethyl-2,3,4,4a,5,9a-hexahydro-1H-benzo[7]annulene-1-carboxylate |
| (1R,4R,4aS,9aR)-1-hydroxy-6,7,9a-trimethyl-1,2,3,4,4a,9-hexahydrobenzo(7)annulene-4-carboxylic acid |
| RefChem:167451 |
| CHEMBL4217862 |
| CHEBI:207696 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.6751 | 67.51% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7704 | 77.04% |
| OATP2B1 inhibitior | - | 0.8484 | 84.84% |
| OATP1B1 inhibitior | + | 0.9360 | 93.60% |
| OATP1B3 inhibitior | + | 0.9620 | 96.20% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.9086 | 90.86% |
| P-glycoprotein inhibitior | - | 0.9538 | 95.38% |
| P-glycoprotein substrate | - | 0.8458 | 84.58% |
| CYP3A4 substrate | + | 0.5814 | 58.14% |
| CYP2C9 substrate | - | 0.8398 | 83.98% |
| CYP2D6 substrate | - | 0.8724 | 87.24% |
| CYP3A4 inhibition | - | 0.8006 | 80.06% |
| CYP2C9 inhibition | - | 0.8195 | 81.95% |
| CYP2C19 inhibition | - | 0.8666 | 86.66% |
| CYP2D6 inhibition | - | 0.9386 | 93.86% |
| CYP1A2 inhibition | - | 0.7544 | 75.44% |
| CYP2C8 inhibition | - | 0.7372 | 73.72% |
| CYP inhibitory promiscuity | - | 0.9531 | 95.31% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5735 | 57.35% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.7385 | 73.85% |
| Skin irritation | + | 0.6774 | 67.74% |
| Skin corrosion | - | 0.9584 | 95.84% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7900 | 79.00% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | + | 0.5350 | 53.50% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7942 | 79.42% |
| Acute Oral Toxicity (c) | III | 0.6282 | 62.82% |
| Estrogen receptor binding | - | 0.6331 | 63.31% |
| Androgen receptor binding | - | 0.5356 | 53.56% |
| Thyroid receptor binding | - | 0.5079 | 50.79% |
| Glucocorticoid receptor binding | - | 0.5550 | 55.50% |
| Aromatase binding | - | 0.6557 | 65.57% |
| PPAR gamma | - | 0.7143 | 71.43% |
| Honey bee toxicity | - | 0.9427 | 94.27% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9878 | 98.78% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.42% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.00% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.57% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.14% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.39% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.26% | 94.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.41% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.53% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.81% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.66% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.17% | 99.23% |
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 | 132487828 |
| LOTUS | LTS0257970 |
| wikiData | Q105134742 |