Phorbasterone B
| Internal ID | 0c3f9083-f202-4ddd-9faf-5232f28a5336 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids |
| IUPAC Name | methyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-2-hydroxy-3a,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O4/c1-17(2)8-7-9-18(3)20-12-13-21-19-10-11-23-24(29)28(31,25(30)32-6)16-27(23,5)22(19)14-15-26(20,21)4/h11,17-22,31H,7-10,12-16H2,1-6H3/t18-,19+,20-,21+,22+,26-,27-,28+/m1/s1 |
| InChI Key | VLOFDOVDZZTCKF-JYHGMIBOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H44O4 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 444.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 7.80 |
| Atomic LogP (AlogP) | 5.72 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| methyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-2-hydroxy-3a,5a-dimethyl-6-((2R)-6-methylheptan-2-yl)-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno(5,4-e)indene-2-carboxylate |
| methyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-2-hydroxy-3a,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate |
| RefChem:173465 |
| 682808-88-4 |
| CHEMBL465145 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | - | 0.5675 | 56.75% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8090 | 80.90% |
| OATP2B1 inhibitior | - | 0.7223 | 72.23% |
| OATP1B1 inhibitior | + | 0.9274 | 92.74% |
| OATP1B3 inhibitior | + | 0.8202 | 82.02% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8821 | 88.21% |
| P-glycoprotein inhibitior | + | 0.5741 | 57.41% |
| P-glycoprotein substrate | + | 0.6793 | 67.93% |
| CYP3A4 substrate | + | 0.7541 | 75.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9011 | 90.11% |
| CYP3A4 inhibition | - | 0.7828 | 78.28% |
| CYP2C9 inhibition | - | 0.8256 | 82.56% |
| CYP2C19 inhibition | - | 0.8891 | 88.91% |
| CYP2D6 inhibition | - | 0.9562 | 95.62% |
| CYP1A2 inhibition | - | 0.9017 | 90.17% |
| CYP2C8 inhibition | - | 0.6787 | 67.87% |
| CYP inhibitory promiscuity | - | 0.9452 | 94.52% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6507 | 65.07% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9674 | 96.74% |
| Skin irritation | + | 0.6257 | 62.57% |
| Skin corrosion | - | 0.9555 | 95.55% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4500 | 45.00% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5419 | 54.19% |
| skin sensitisation | - | 0.8142 | 81.42% |
| Respiratory toxicity | + | 0.9333 | 93.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8358 | 83.58% |
| Acute Oral Toxicity (c) | I | 0.5586 | 55.86% |
| Estrogen receptor binding | + | 0.7383 | 73.83% |
| Androgen receptor binding | + | 0.7928 | 79.28% |
| Thyroid receptor binding | + | 0.6014 | 60.14% |
| Glucocorticoid receptor binding | + | 0.8410 | 84.10% |
| Aromatase binding | + | 0.6666 | 66.66% |
| PPAR gamma | + | 0.5626 | 56.26% |
| Honey bee toxicity | - | 0.8166 | 81.66% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9916 | 99.16% |
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 | 97.73% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.61% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.57% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.41% | 94.45% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.99% | 85.31% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.67% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.40% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.77% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.10% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.51% | 82.69% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.49% | 96.43% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.87% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.38% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.31% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.79% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.77% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.45% | 93.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.73% | 92.88% |
| CHEMBL268 | P43235 | Cathepsin K | 82.58% | 96.85% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.57% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 82.37% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.87% | 90.00% |
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 | 11476306 |
| LOTUS | LTS0240982 |
| wikiData | Q105288538 |