Norselic acid B
| Internal ID | 7d8d2cd6-92bb-435f-8fc4-560744d094d1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (5S,8R,9S,10R,13S,14S,17R)-17-[(2R,5R)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-10-methyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H44O4/c1-6-28(33,18(2)3)15-11-19(4)23-9-10-25-22-8-7-20-17-21(30)12-14-27(20,5)24(22)13-16-29(23,25)26(31)32/h12,14,19-20,22-25,33H,2,6-11,13,15-17H2,1,3-5H3,(H,31,32)/t19-,20+,22-,23-,24+,25+,27+,28-,29+/m1/s1 |
| InChI Key | KTOLWQCZNYCQTO-SHAFGOBASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H44O4 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.19 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| 3-oxo-24R-hydroxy-5alpha-poriferast-1,26-dien-18-oic acid |
| 1190954-39-2 |
| (5S,8R,9S,10R,13S,14S,17R)-17-[(2R,5R)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-10-methyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carboxylic acid |
| Norselate b |
| (5S,8R,9S,10R,13S,14S,17R)-17-((2R,5R)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl)-10-methyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthrene-13-carboxylic acid |
| RefChem:166692 |
| orb2942965 |
| CHEMBL1221624 |
| CHEBI:169363 |
| LMST01040191 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | - | 0.6158 | 61.58% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7396 | 73.96% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.7954 | 79.54% |
| OATP1B3 inhibitior | + | 0.8159 | 81.59% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9539 | 95.39% |
| P-glycoprotein inhibitior | + | 0.6246 | 62.46% |
| P-glycoprotein substrate | + | 0.6724 | 67.24% |
| CYP3A4 substrate | + | 0.7140 | 71.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9127 | 91.27% |
| CYP3A4 inhibition | - | 0.5857 | 58.57% |
| CYP2C9 inhibition | - | 0.9432 | 94.32% |
| CYP2C19 inhibition | - | 0.9400 | 94.00% |
| CYP2D6 inhibition | - | 0.9405 | 94.05% |
| CYP1A2 inhibition | - | 0.9587 | 95.87% |
| CYP2C8 inhibition | + | 0.4774 | 47.74% |
| CYP inhibitory promiscuity | - | 0.8671 | 86.71% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6835 | 68.35% |
| Eye corrosion | - | 0.9957 | 99.57% |
| Eye irritation | - | 0.9701 | 97.01% |
| Skin irritation | + | 0.7251 | 72.51% |
| Skin corrosion | - | 0.9448 | 94.48% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3757 | 37.57% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6431 | 64.31% |
| skin sensitisation | - | 0.7270 | 72.70% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.8490 | 84.90% |
| Acute Oral Toxicity (c) | III | 0.4751 | 47.51% |
| Estrogen receptor binding | + | 0.8534 | 85.34% |
| Androgen receptor binding | + | 0.7972 | 79.72% |
| Thyroid receptor binding | + | 0.5694 | 56.94% |
| Glucocorticoid receptor binding | + | 0.8659 | 86.59% |
| Aromatase binding | + | 0.7697 | 76.97% |
| PPAR gamma | + | 0.5259 | 52.59% |
| Honey bee toxicity | - | 0.8379 | 83.79% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5657 | 56.57% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.30% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.48% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.84% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.19% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.04% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.68% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.19% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.15% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.95% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.74% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.56% | 93.04% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.50% | 97.79% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.36% | 97.93% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.56% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.95% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.95% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.79% | 93.56% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.94% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 82.32% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.66% | 89.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.05% | 97.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.57% | 98.10% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.48% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.12% | 95.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.10% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 49864372 |
| LOTUS | LTS0268107 |
| wikiData | Q76617083 |