Sporulene C
| Internal ID | 7d643a9d-ef8d-4b8b-a810-2b7871799d11 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | (1S,4aR,4bR,6aS,10aS,10bR,12aR)-2,4b,7,7,10a,12a-hexamethyl-1-[(3R)-3-(4-methylphenyl)butyl]-1,2,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H54/c1-24-10-14-27(15-11-24)25(2)12-16-28-26(3)13-17-30-33(28,6)22-19-31-34(7)21-9-20-32(4,5)29(34)18-23-35(30,31)8/h10-11,13-15,17,25-26,28-31H,9,12,16,18-23H2,1-8H3/t25-,26?,28+,29+,30-,31-,33-,34+,35+/m1/s1 |
| InChI Key | PFALEWMODCLBRK-TWXYCODISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H54 |
| Molecular Weight | 474.80 g/mol |
| Exact Mass | 474.422551722 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 12.30 |
| Atomic LogP (AlogP) | 10.37 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| (1S,4aR,4bR,6aS,10aS,10bR,12aR)-2,4b,7,7,10a,12a-hexamethyl-1-[(3R)-3-(4-methylphenyl)butyl]-1,2,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene |
| (1S,4aR,4bR,6aS,10aS,10bR,12aR)-2,4b,7,7,10a,12a-hexamethyl-1-((3R)-3-(4-methylphenyl)butyl)-1,2,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene |
| RefChem:185045 |
| SCHEMBL29465935 |
| CHEBI:200676 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | - | 0.6047 | 60.47% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Lysosomes | 0.4989 | 49.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8638 | 86.38% |
| OATP1B3 inhibitior | + | 0.9084 | 90.84% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9921 | 99.21% |
| P-glycoprotein inhibitior | + | 0.7794 | 77.94% |
| P-glycoprotein substrate | - | 0.6321 | 63.21% |
| CYP3A4 substrate | + | 0.6209 | 62.09% |
| CYP2C9 substrate | - | 0.6141 | 61.41% |
| CYP2D6 substrate | - | 0.6865 | 68.65% |
| CYP3A4 inhibition | - | 0.8504 | 85.04% |
| CYP2C9 inhibition | - | 0.8422 | 84.22% |
| CYP2C19 inhibition | - | 0.6472 | 64.72% |
| CYP2D6 inhibition | - | 0.9338 | 93.38% |
| CYP1A2 inhibition | - | 0.7603 | 76.03% |
| CYP2C8 inhibition | - | 0.6581 | 65.81% |
| CYP inhibitory promiscuity | + | 0.5699 | 56.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.5439 | 54.39% |
| Eye corrosion | - | 0.9359 | 93.59% |
| Eye irritation | - | 0.9547 | 95.47% |
| Skin irritation | - | 0.6914 | 69.14% |
| Skin corrosion | - | 0.9497 | 94.97% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9114 | 91.14% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5042 | 50.42% |
| skin sensitisation | + | 0.7855 | 78.55% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8201 | 82.01% |
| Acute Oral Toxicity (c) | III | 0.6057 | 60.57% |
| Estrogen receptor binding | + | 0.8575 | 85.75% |
| Androgen receptor binding | + | 0.6493 | 64.93% |
| Thyroid receptor binding | + | 0.7273 | 72.73% |
| Glucocorticoid receptor binding | + | 0.7451 | 74.51% |
| Aromatase binding | + | 0.6993 | 69.93% |
| PPAR gamma | + | 0.6921 | 69.21% |
| Honey bee toxicity | - | 0.8405 | 84.05% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.60% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.54% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.49% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.21% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.91% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.73% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.35% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.87% | 97.09% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 88.75% | 95.92% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.54% | 97.79% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.21% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.79% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.07% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.33% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.87% | 93.56% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.86% | 93.18% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.06% | 94.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.39% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.33% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.51% | 89.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.29% | 90.08% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.73% | 92.97% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.31% | 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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| There are no matching plants. |
| PubChem | 102596712 |
| LOTUS | LTS0207403 |
| wikiData | Q77279653 |