6-(8,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7,12-trioxo-2,5,6,15-tetrahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-4-oxoheptanoic acid
| Internal ID | bc40c69c-176d-4a9f-a26a-e05fa7123c44 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 6-(8,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7,12-trioxo-2,5,6,15-tetrahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-4-oxoheptanoic acid |
| SMILES (Canonical) | CC(CC(=O)CC(C)(C1=CC(C2(C1(C(=O)C=C3C2(C(=O)CC4C3(CCC(=O)C4(C)C)C)O)C)C)O)O)C(=O)O |
| SMILES (Isomeric) | CC(CC(=O)CC(C)(C1=CC(C2(C1(C(=O)C=C3C2(C(=O)CC4C3(CCC(=O)C4(C)C)C)O)C)C)O)O)C(=O)O |
| InChI | InChI=1S/C30H40O9/c1-15(24(36)37)10-16(31)14-27(5,38)19-13-22(34)29(7)28(19,6)21(33)12-18-26(4)9-8-20(32)25(2,3)17(26)11-23(35)30(18,29)39/h12-13,15,17,22,34,38-39H,8-11,14H2,1-7H3,(H,36,37) |
| InChI Key | KSROOTXYLRZSJU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O9 |
| Molecular Weight | 544.60 g/mol |
| Exact Mass | 544.26723285 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | 2.35 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 6-(8,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7,12-trioxo-2,5,6,15-tetrahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-4-oxoheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ba311ff0-858f-11ee-9c03-e153c35b22d3.jpg "2D Structure of 6-(8,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7,12-trioxo-2,5,6,15-tetrahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-4-oxoheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9843 | 98.43% |
| Caco-2 | - | 0.6995 | 69.95% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8152 | 81.52% |
| OATP2B1 inhibitior | - | 0.7136 | 71.36% |
| OATP1B1 inhibitior | + | 0.8721 | 87.21% |
| OATP1B3 inhibitior | - | 0.3266 | 32.66% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7032 | 70.32% |
| BSEP inhibitior | + | 0.8528 | 85.28% |
| P-glycoprotein inhibitior | + | 0.5900 | 59.00% |
| P-glycoprotein substrate | + | 0.5073 | 50.73% |
| CYP3A4 substrate | + | 0.6739 | 67.39% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.9016 | 90.16% |
| CYP3A4 inhibition | - | 0.8266 | 82.66% |
| CYP2C9 inhibition | - | 0.8730 | 87.30% |
| CYP2C19 inhibition | - | 0.8716 | 87.16% |
| CYP2D6 inhibition | - | 0.9606 | 96.06% |
| CYP1A2 inhibition | - | 0.9400 | 94.00% |
| CYP2C8 inhibition | + | 0.4862 | 48.62% |
| CYP inhibitory promiscuity | - | 0.9125 | 91.25% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6886 | 68.86% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9202 | 92.02% |
| Skin irritation | + | 0.7087 | 70.87% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.7054 | 70.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3679 | 36.79% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.7198 | 71.98% |
| skin sensitisation | - | 0.8060 | 80.60% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7901 | 79.01% |
| Acute Oral Toxicity (c) | I | 0.7332 | 73.32% |
| Estrogen receptor binding | + | 0.6692 | 66.92% |
| Androgen receptor binding | + | 0.7450 | 74.50% |
| Thyroid receptor binding | + | 0.6340 | 63.40% |
| Glucocorticoid receptor binding | + | 0.7328 | 73.28% |
| Aromatase binding | + | 0.7702 | 77.02% |
| PPAR gamma | + | 0.6576 | 65.76% |
| Honey bee toxicity | - | 0.8505 | 85.05% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.06% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.62% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.24% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.10% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.81% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.24% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.93% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.53% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.78% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.68% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.38% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.12% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.39% | 97.50% |
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 | 73197792 |
| LOTUS | LTS0098686 |
| wikiData | Q104170576 |