3beta,4beta,23-Trihydroxy-24,30-dinor-olean-12,20(29)-dien-28-oic acid
| Internal ID | 7c3f44e9-eeba-48af-8d11-3ecbebe4d76f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 14-hydroxysteroids |
| IUPAC Name | (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9,10-dihydroxy-9-(hydroxymethyl)-6a,6b,12a-trimethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O5/c1-17-7-12-27(23(31)32)14-13-25(3)18(19(27)15-17)5-6-20-24(2)10-9-22(30)28(33,16-29)21(24)8-11-26(20,25)4/h5,19-22,29-30,33H,1,6-16H2,2-4H3,(H,31,32)/t19-,20+,21+,22-,24+,25+,26+,27-,28+/m0/s1 |
| InChI Key | CWGWAPNPOADHFH-KZXOKDQESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H42O5 |
| Molecular Weight | 458.60 g/mol |
| Exact Mass | 458.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.46 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| Q27137927 |
| 3beta,4beta,23-trihydroxy-24,30-dinor-olean-12,20(29)-dien-28-oic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9527 | 95.27% |
| Caco-2 | - | 0.5650 | 56.50% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8006 | 80.06% |
| OATP2B1 inhibitior | - | 0.7155 | 71.55% |
| OATP1B1 inhibitior | + | 0.8596 | 85.96% |
| OATP1B3 inhibitior | - | 0.5111 | 51.11% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6699 | 66.99% |
| BSEP inhibitior | + | 0.8043 | 80.43% |
| P-glycoprotein inhibitior | - | 0.8007 | 80.07% |
| P-glycoprotein substrate | - | 0.6970 | 69.70% |
| CYP3A4 substrate | + | 0.6598 | 65.98% |
| CYP2C9 substrate | - | 0.8075 | 80.75% |
| CYP2D6 substrate | - | 0.8716 | 87.16% |
| CYP3A4 inhibition | - | 0.8466 | 84.66% |
| CYP2C9 inhibition | - | 0.8875 | 88.75% |
| CYP2C19 inhibition | - | 0.8819 | 88.19% |
| CYP2D6 inhibition | - | 0.9417 | 94.17% |
| CYP1A2 inhibition | - | 0.8958 | 89.58% |
| CYP2C8 inhibition | + | 0.4574 | 45.74% |
| CYP inhibitory promiscuity | - | 0.9639 | 96.39% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7341 | 73.41% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9381 | 93.81% |
| Skin irritation | + | 0.5561 | 55.61% |
| Skin corrosion | - | 0.9526 | 95.26% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6920 | 69.20% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.7934 | 79.34% |
| skin sensitisation | - | 0.8850 | 88.50% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7139 | 71.39% |
| Acute Oral Toxicity (c) | III | 0.7749 | 77.49% |
| Estrogen receptor binding | + | 0.7838 | 78.38% |
| Androgen receptor binding | + | 0.7292 | 72.92% |
| Thyroid receptor binding | + | 0.6524 | 65.24% |
| Glucocorticoid receptor binding | + | 0.7238 | 72.38% |
| Aromatase binding | + | 0.7648 | 76.48% |
| PPAR gamma | + | 0.5711 | 57.11% |
| Honey bee toxicity | - | 0.8569 | 85.69% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9908 | 99.08% |
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 | 93.81% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.74% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.74% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.98% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.27% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.15% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.11% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.65% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 83.33% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.25% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.21% | 91.19% |
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