(3S,10R,13S)-17-(7-chloro-6-methyl-3-oxoheptan-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
| Internal ID | 89c458a7-96af-4333-a760-a221ed43a5fa |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (3S,10R,13S)-17-(7-chloro-6-methyl-3-oxoheptan-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H41ClO3/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,25,29H,5,7-15H2,1-4H3/t16?,17?,19-,20?,21?,22?,25?,26-,27-/m0/s1 |
| InChI Key | BVOGBHPKEJQUOQ-BVVPNEQFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H41ClO3 |
| Molecular Weight | 449.10 g/mol |
| Exact Mass | 448.2744229 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.97 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (3S,10R,13S)-17-(7-chloro-6-methyl-3-oxoheptan-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one](https://plantaedb.com/storage/docs/compounds/2023/07/7a4bbf40-244f-11ee-abd7-9d801bd62e8f.jpg "2D Structure of (3S,10R,13S)-17-(7-chloro-6-methyl-3-oxoheptan-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6028 | 60.28% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8590 | 85.90% |
| OATP2B1 inhibitior | - | 0.7224 | 72.24% |
| OATP1B1 inhibitior | + | 0.9022 | 90.22% |
| OATP1B3 inhibitior | + | 0.9601 | 96.01% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5895 | 58.95% |
| BSEP inhibitior | + | 0.6881 | 68.81% |
| P-glycoprotein inhibitior | + | 0.6835 | 68.35% |
| P-glycoprotein substrate | + | 0.7006 | 70.06% |
| CYP3A4 substrate | + | 0.7553 | 75.53% |
| CYP2C9 substrate | - | 0.8348 | 83.48% |
| CYP2D6 substrate | - | 0.7820 | 78.20% |
| CYP3A4 inhibition | - | 0.5986 | 59.86% |
| CYP2C9 inhibition | - | 0.8753 | 87.53% |
| CYP2C19 inhibition | - | 0.9138 | 91.38% |
| CYP2D6 inhibition | - | 0.9190 | 91.90% |
| CYP1A2 inhibition | - | 0.9628 | 96.28% |
| CYP2C8 inhibition | - | 0.5852 | 58.52% |
| CYP inhibitory promiscuity | - | 0.9142 | 91.42% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5705 | 57.05% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9691 | 96.91% |
| Skin irritation | + | 0.5646 | 56.46% |
| Skin corrosion | - | 0.9311 | 93.11% |
| Ames mutagenesis | - | 0.6778 | 67.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6704 | 67.04% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.7087 | 70.87% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7521 | 75.21% |
| Acute Oral Toxicity (c) | III | 0.5308 | 53.08% |
| Estrogen receptor binding | + | 0.8072 | 80.72% |
| Androgen receptor binding | + | 0.7871 | 78.71% |
| Thyroid receptor binding | + | 0.6239 | 62.39% |
| Glucocorticoid receptor binding | + | 0.8341 | 83.41% |
| Aromatase binding | + | 0.6309 | 63.09% |
| PPAR gamma | + | 0.5378 | 53.78% |
| Honey bee toxicity | - | 0.8135 | 81.35% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5652 | 56.52% |
| Fish aquatic toxicity | + | 0.9949 | 99.49% |
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 | 97.62% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.11% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.07% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.90% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.26% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.74% | 94.45% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.79% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.51% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.91% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.08% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.47% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.14% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.02% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.55% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.14% | 96.77% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.89% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.44% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.17% | 96.43% |
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