(24z)-Stigmasta-5,24(28)-diene-3beta,7alpha-diol
| Internal ID | dc80bf64-4b88-4ea2-91a5-ea05c519fd8d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol |
| SMILES (Canonical) | CC=C(CCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C)C(C)C |
| SMILES (Isomeric) | C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)\C(C)C |
| InChI | InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h7,17-19,22-27,30-31H,8-16H2,1-6H3/b20-7-/t19-,22+,23-,24+,25+,26-,27+,28+,29-/m1/s1 |
| InChI Key | PCCQJCRNEPTFRN-VUOJHTHYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O2 |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 6.92 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5144 | 51.44% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5918 | 59.18% |
| OATP2B1 inhibitior | - | 0.7261 | 72.61% |
| OATP1B1 inhibitior | + | 0.7916 | 79.16% |
| OATP1B3 inhibitior | + | 0.9717 | 97.17% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8875 | 88.75% |
| P-glycoprotein inhibitior | - | 0.4779 | 47.79% |
| P-glycoprotein substrate | + | 0.5823 | 58.23% |
| CYP3A4 substrate | + | 0.7017 | 70.17% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8517 | 85.17% |
| CYP2C9 inhibition | - | 0.9270 | 92.70% |
| CYP2C19 inhibition | - | 0.8107 | 81.07% |
| CYP2D6 inhibition | - | 0.9429 | 94.29% |
| CYP1A2 inhibition | - | 0.8907 | 89.07% |
| CYP2C8 inhibition | - | 0.6588 | 65.88% |
| CYP inhibitory promiscuity | - | 0.5193 | 51.93% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5928 | 59.28% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9737 | 97.37% |
| Skin irritation | + | 0.5398 | 53.98% |
| Skin corrosion | - | 0.9598 | 95.98% |
| Ames mutagenesis | - | 0.5815 | 58.15% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7237 | 72.37% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5071 | 50.71% |
| skin sensitisation | + | 0.5137 | 51.37% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7801 | 78.01% |
| Acute Oral Toxicity (c) | III | 0.6859 | 68.59% |
| Estrogen receptor binding | + | 0.8701 | 87.01% |
| Androgen receptor binding | + | 0.7130 | 71.30% |
| Thyroid receptor binding | + | 0.7183 | 71.83% |
| Glucocorticoid receptor binding | + | 0.7690 | 76.90% |
| Aromatase binding | + | 0.5366 | 53.66% |
| PPAR gamma | + | 0.5986 | 59.86% |
| Honey bee toxicity | - | 0.7306 | 73.06% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9869 | 98.69% |
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 | 97.80% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.01% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.14% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.83% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.89% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.78% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.46% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.71% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.66% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.30% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.15% | 97.09% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 87.71% | 95.34% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.37% | 98.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.50% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.67% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.44% | 93.04% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.59% | 97.93% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.24% | 85.30% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.09% | 86.33% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.00% | 98.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.95% | 82.69% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.54% | 89.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.50% | 100.00% |
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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| PubChem | 23659790 |
| NPASS | NPC23077 |
| LOTUS | LTS0228792 |
| wikiData | Q105205606 |