Penasterol
| Internal ID | 8e3340f2-27e0-4929-bc76-79d51a5c6590 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,10S,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O3/c1-19(2)9-8-10-20(3)21-14-18-30(26(32)33)23-11-12-24-27(4,5)25(31)15-16-28(24,6)22(23)13-17-29(21,30)7/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24?,25+,28-,29-,30+/m1/s1 |
| InChI Key | HVQPUBROUXVNPN-KHXUTHGGSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C30H48O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 7.54 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 116424-94-3 |
| (3S,10S,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid |
| 4,4-dimethyl-14-carboxy-cholesta-9(10),24-dien-3beta-ol |
| (3S,5R,10S,13R,14S,17R)-3-Hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid |
| (3beta)-3-Hydroxylanosta-8,24-dien-30-oic acid |
| DTXSID30922064 |
| CHEBI:187069 |
| LMST01010296 |
| 3-Hydroxylanosta-8,24-dien-30-oic acid |
| Lanosta-8,24-dien-30-oic acid, 3-hydroxy-, (3beta)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.6164 | 61.64% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8408 | 84.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7605 | 76.05% |
| OATP1B3 inhibitior | + | 0.9147 | 91.47% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9533 | 95.33% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.7650 | 76.50% |
| CYP3A4 substrate | + | 0.6391 | 63.91% |
| CYP2C9 substrate | - | 0.8404 | 84.04% |
| CYP2D6 substrate | - | 0.8509 | 85.09% |
| CYP3A4 inhibition | - | 0.8716 | 87.16% |
| CYP2C9 inhibition | - | 0.9282 | 92.82% |
| CYP2C19 inhibition | - | 0.9154 | 91.54% |
| CYP2D6 inhibition | - | 0.9583 | 95.83% |
| CYP1A2 inhibition | - | 0.9532 | 95.32% |
| CYP2C8 inhibition | - | 0.7169 | 71.69% |
| CYP inhibitory promiscuity | - | 0.7778 | 77.78% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6226 | 62.26% |
| Eye corrosion | - | 0.9961 | 99.61% |
| Eye irritation | - | 0.9311 | 93.11% |
| Skin irritation | + | 0.6851 | 68.51% |
| Skin corrosion | - | 0.9605 | 96.05% |
| Ames mutagenesis | - | 0.7637 | 76.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4062 | 40.62% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6789 | 67.89% |
| skin sensitisation | - | 0.5752 | 57.52% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.6101 | 61.01% |
| Acute Oral Toxicity (c) | III | 0.6497 | 64.97% |
| Estrogen receptor binding | + | 0.7840 | 78.40% |
| Androgen receptor binding | + | 0.7710 | 77.10% |
| Thyroid receptor binding | + | 0.7324 | 73.24% |
| Glucocorticoid receptor binding | + | 0.8553 | 85.53% |
| Aromatase binding | + | 0.7698 | 76.98% |
| PPAR gamma | + | 0.6539 | 65.39% |
| Honey bee toxicity | - | 0.8613 | 86.13% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.28% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.75% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.32% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.44% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.30% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.79% | 93.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.34% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.16% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.96% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.79% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.96% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.84% | 91.19% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.06% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.85% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.76% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.61% | 94.33% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.42% | 92.78% |
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 | 164003 |
| LOTUS | LTS0180221 |
| wikiData | Q82895348 |