Stoloniferone M
| Internal ID | cab624fc-febc-4a77-8597-d218e2449d2c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives |
| IUPAC Name | (1S,2R,5R,7S,9R,11S,12S,15R,16R,18R)-5,18-dihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H46O4/c1-14(2)15(3)18-10-19(18)16(4)21-7-8-22-20-11-25-29(33-25)12-17(30)9-24(32)28(29,6)26(20)23(31)13-27(21,22)5/h14-23,25-26,30-31H,7-13H2,1-6H3/t15-,16-,17+,18-,19-,20+,21-,22+,23-,25-,26-,27-,28-,29-/m1/s1 |
| InChI Key | NHJWQKUVNWORED-UVOAWXSQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H46O4 |
| Molecular Weight | 458.70 g/mol |
| Exact Mass | 458.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 70.10 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.85 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 3beta,11alpha-dihydroxy-5beta,6beta-epoxy-23-demethyl-gorgostan-1-one |
| CHEBI:185733 |
| LMST01060015 |
| (1S,2R,5R,7S,9R,11S,12S,15R,16R,18R)-5,18-dihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9817 | 98.17% |
| Caco-2 | - | 0.6566 | 65.66% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5436 | 54.36% |
| OATP2B1 inhibitior | - | 0.7124 | 71.24% |
| OATP1B1 inhibitior | + | 0.8857 | 88.57% |
| OATP1B3 inhibitior | + | 0.9605 | 96.05% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5118 | 51.18% |
| P-glycoprotein inhibitior | - | 0.5598 | 55.98% |
| P-glycoprotein substrate | + | 0.5728 | 57.28% |
| CYP3A4 substrate | + | 0.7188 | 71.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7611 | 76.11% |
| CYP3A4 inhibition | - | 0.7741 | 77.41% |
| CYP2C9 inhibition | - | 0.7001 | 70.01% |
| CYP2C19 inhibition | - | 0.8076 | 80.76% |
| CYP2D6 inhibition | - | 0.9530 | 95.30% |
| CYP1A2 inhibition | - | 0.5819 | 58.19% |
| CYP2C8 inhibition | + | 0.4439 | 44.39% |
| CYP inhibitory promiscuity | - | 0.9508 | 95.08% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6493 | 64.93% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9393 | 93.93% |
| Skin irritation | + | 0.5099 | 50.99% |
| Skin corrosion | - | 0.9057 | 90.57% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4326 | 43.26% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5423 | 54.23% |
| skin sensitisation | - | 0.7786 | 77.86% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.5738 | 57.38% |
| Acute Oral Toxicity (c) | III | 0.3845 | 38.45% |
| Estrogen receptor binding | + | 0.7571 | 75.71% |
| Androgen receptor binding | + | 0.7758 | 77.58% |
| Thyroid receptor binding | + | 0.6210 | 62.10% |
| Glucocorticoid receptor binding | + | 0.6484 | 64.84% |
| Aromatase binding | + | 0.6182 | 61.82% |
| PPAR gamma | - | 0.4919 | 49.19% |
| Honey bee toxicity | - | 0.6722 | 67.22% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9498 | 94.98% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.30% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.03% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.59% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.12% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.64% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.82% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.02% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.55% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.41% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.67% | 90.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.54% | 96.77% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.10% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.79% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.03% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.95% | 86.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.04% | 96.43% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.95% | 94.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.95% | 93.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.35% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.33% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.23% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.66% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.38% | 94.00% |
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 | 16733715 |
| LOTUS | LTS0158376 |
| wikiData | Q76511503 |