Phorbasterone D
| Internal ID | a21ef5fa-0492-48a7-b5b1-c1b6f0a7a7e0 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids |
| IUPAC Name | methyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-6-[(2R)-5-ethyl-6-methylheptan-2-yl]-2-hydroxy-3a,5a-dimethyl-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate |
| SMILES (Canonical) | CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CC(C4=O)(C(=O)OC)O)C)C)C(C)C |
| SMILES (Isomeric) | CCC(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(C[C@](C4=O)(C(=O)OC)O)C)C)C(C)C |
| InChI | InChI=1S/C30H48O4/c1-8-20(18(2)3)10-9-19(4)22-13-14-23-21-11-12-25-26(31)30(33,27(32)34-7)17-29(25,6)24(21)15-16-28(22,23)5/h12,18-24,33H,8-11,13-17H2,1-7H3/t19-,20?,21+,22-,23+,24+,28-,29-,30+/m1/s1 |
| InChI Key | FXOGEPKTXCIWPW-RZZHZTBNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H48O4 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 8.60 |
| Atomic LogP (AlogP) | 6.36 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| CHEMBL517644 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | - | 0.6057 | 60.57% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7578 | 75.78% |
| OATP2B1 inhibitior | - | 0.7186 | 71.86% |
| OATP1B1 inhibitior | + | 0.8908 | 89.08% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8608 | 86.08% |
| P-glycoprotein inhibitior | + | 0.6216 | 62.16% |
| P-glycoprotein substrate | + | 0.6328 | 63.28% |
| CYP3A4 substrate | + | 0.7422 | 74.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9011 | 90.11% |
| CYP3A4 inhibition | - | 0.6766 | 67.66% |
| CYP2C9 inhibition | - | 0.8266 | 82.66% |
| CYP2C19 inhibition | - | 0.8626 | 86.26% |
| CYP2D6 inhibition | - | 0.9349 | 93.49% |
| CYP1A2 inhibition | - | 0.9268 | 92.68% |
| CYP2C8 inhibition | - | 0.6164 | 61.64% |
| CYP inhibitory promiscuity | - | 0.9107 | 91.07% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6381 | 63.81% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9533 | 95.33% |
| Skin irritation | + | 0.6365 | 63.65% |
| Skin corrosion | - | 0.9538 | 95.38% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4737 | 47.37% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5493 | 54.93% |
| skin sensitisation | - | 0.8189 | 81.89% |
| Respiratory toxicity | + | 0.9556 | 95.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8663 | 86.63% |
| Acute Oral Toxicity (c) | I | 0.3725 | 37.25% |
| Estrogen receptor binding | + | 0.7110 | 71.10% |
| Androgen receptor binding | + | 0.8098 | 80.98% |
| Thyroid receptor binding | + | 0.5596 | 55.96% |
| Glucocorticoid receptor binding | + | 0.8154 | 81.54% |
| Aromatase binding | + | 0.6916 | 69.16% |
| PPAR gamma | + | 0.5764 | 57.64% |
| Honey bee toxicity | - | 0.7708 | 77.08% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9943 | 99.43% |
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 | 98.22% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.95% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 96.96% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.94% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.84% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.57% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.84% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.37% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.24% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.49% | 90.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.69% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.45% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.45% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.52% | 96.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.94% | 96.43% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.89% | 92.88% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.84% | 90.71% |
| CHEMBL268 | P43235 | Cathepsin K | 82.03% | 96.85% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.88% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.79% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.75% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 81.65% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.52% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.07% | 94.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.28% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23248536 |
| LOTUS | LTS0210811 |
| wikiData | Q105004129 |