(7beta,15alpha)-7,15-dihydroxysoyasapogenol B
| Internal ID | 6f44b803-c244-485e-84a0-458efe2bbfe3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,4S,4aR,6S,6aR,6bR,7S,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,6,7,9-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O5/c1-25(2)13-18-17-8-9-19-26(3)11-10-21(32)28(5,16-31)20(26)12-22(33)30(19,7)29(17,6)24(35)15-27(18,4)23(34)14-25/h8,18-24,31-35H,9-16H2,1-7H3/t18-,19+,20+,21-,22-,23+,24-,26+,27+,28+,29-,30-/m0/s1 |
| InChI Key | JGMQCDPAOXLHEF-CWGDJYOWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H50O5 |
| Molecular Weight | 490.70 g/mol |
| Exact Mass | 490.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.05 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | - | 0.6230 | 62.30% |
| Blood Brain Barrier | + | 0.6635 | 66.35% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6511 | 65.11% |
| OATP2B1 inhibitior | - | 0.7205 | 72.05% |
| OATP1B1 inhibitior | + | 0.9141 | 91.41% |
| OATP1B3 inhibitior | - | 0.2178 | 21.78% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5809 | 58.09% |
| BSEP inhibitior | - | 0.5481 | 54.81% |
| P-glycoprotein inhibitior | - | 0.7635 | 76.35% |
| P-glycoprotein substrate | - | 0.5660 | 56.60% |
| CYP3A4 substrate | + | 0.6432 | 64.32% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7222 | 72.22% |
| CYP3A4 inhibition | - | 0.7913 | 79.13% |
| CYP2C9 inhibition | - | 0.8678 | 86.78% |
| CYP2C19 inhibition | - | 0.8817 | 88.17% |
| CYP2D6 inhibition | - | 0.9315 | 93.15% |
| CYP1A2 inhibition | - | 0.8860 | 88.60% |
| CYP2C8 inhibition | - | 0.6322 | 63.22% |
| CYP inhibitory promiscuity | - | 0.8046 | 80.46% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7203 | 72.03% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9283 | 92.83% |
| Skin irritation | - | 0.5998 | 59.98% |
| Skin corrosion | - | 0.9605 | 96.05% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6775 | 67.75% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6976 | 69.76% |
| skin sensitisation | - | 0.8023 | 80.23% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7536 | 75.36% |
| Acute Oral Toxicity (c) | III | 0.7370 | 73.70% |
| Estrogen receptor binding | + | 0.7679 | 76.79% |
| Androgen receptor binding | + | 0.7322 | 73.22% |
| Thyroid receptor binding | + | 0.5917 | 59.17% |
| Glucocorticoid receptor binding | + | 0.7459 | 74.59% |
| Aromatase binding | + | 0.7226 | 72.26% |
| PPAR gamma | + | 0.5466 | 54.66% |
| Honey bee toxicity | - | 0.8875 | 88.75% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9741 | 97.41% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.52% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.60% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.33% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.47% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.21% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.95% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.22% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.65% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.08% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.70% | 97.79% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.47% | 93.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.77% | 82.69% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.36% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101952808 |
| LOTUS | LTS0234976 |
| wikiData | Q77375262 |