(3S,5R,7R,8S,9S,10S,13R,14S,16S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,16-triol
| Internal ID | 3ec38277-4101-44a9-a69f-d5559e5376ba |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (3S,5R,7R,8S,9S,10S,13R,14S,16S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,16-triol |
| SMILES (Canonical) | CC12CCC3C(C1CC(C2)O)C(CC4C3(CCC(C4)O)C)O |
| SMILES (Isomeric) | C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H](C2)O)[C@@H](C[C@@H]4[C@@]3(CC[C@@H](C4)O)C)O |
| InChI | InChI=1S/C19H32O3/c1-18-5-4-14-17(15(18)9-13(21)10-18)16(22)8-11-7-12(20)3-6-19(11,14)2/h11-17,20-22H,3-10H2,1-2H3/t11-,12+,13+,14+,15+,16-,17-,18-,19+/m1/s1 |
| InChI Key | NJFDVXNNCYQDEC-PDWFGAFOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H32O3 |
| Molecular Weight | 308.50 g/mol |
| Exact Mass | 308.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.72 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (3S,5R,7R,8S,9S,10S,13R,14S,16S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,16-triol](https://plantaedb.com/storage/docs/compounds/2023/07/92f7ff90-248b-11ee-9017-c9377a6734f3.jpg "2D Structure of (3S,5R,7R,8S,9S,10S,13R,14S,16S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,16-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | - | 0.5222 | 52.22% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5316 | 53.16% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8657 | 86.57% |
| OATP1B3 inhibitior | + | 0.9583 | 95.83% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7869 | 78.69% |
| P-glycoprotein inhibitior | - | 0.8605 | 86.05% |
| P-glycoprotein substrate | - | 0.7191 | 71.91% |
| CYP3A4 substrate | + | 0.6992 | 69.92% |
| CYP2C9 substrate | - | 0.5774 | 57.74% |
| CYP2D6 substrate | - | 0.6695 | 66.95% |
| CYP3A4 inhibition | - | 0.8997 | 89.97% |
| CYP2C9 inhibition | - | 0.8826 | 88.26% |
| CYP2C19 inhibition | - | 0.9307 | 93.07% |
| CYP2D6 inhibition | - | 0.9641 | 96.41% |
| CYP1A2 inhibition | - | 0.6121 | 61.21% |
| CYP2C8 inhibition | - | 0.7829 | 78.29% |
| CYP inhibitory promiscuity | - | 0.9383 | 93.83% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5638 | 56.38% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.8709 | 87.09% |
| Skin irritation | + | 0.4895 | 48.95% |
| Skin corrosion | - | 0.9133 | 91.33% |
| Ames mutagenesis | - | 0.5990 | 59.90% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6344 | 63.44% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.7022 | 70.22% |
| skin sensitisation | - | 0.6667 | 66.67% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5598 | 55.98% |
| Acute Oral Toxicity (c) | III | 0.8034 | 80.34% |
| Estrogen receptor binding | + | 0.8131 | 81.31% |
| Androgen receptor binding | + | 0.5553 | 55.53% |
| Thyroid receptor binding | + | 0.7161 | 71.61% |
| Glucocorticoid receptor binding | + | 0.7432 | 74.32% |
| Aromatase binding | + | 0.6974 | 69.74% |
| PPAR gamma | - | 0.7417 | 74.17% |
| Honey bee toxicity | - | 0.7884 | 78.84% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9139 | 91.39% |
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 | 94.30% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.20% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.16% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.89% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.50% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.20% | 96.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.97% | 95.93% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.73% | 98.10% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.35% | 95.38% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 84.94% | 95.69% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.38% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.23% | 92.94% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.11% | 95.58% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.74% | 89.05% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.72% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.80% | 95.89% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 80.69% | 96.03% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.23% | 91.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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