(3S,5R,10S,13R,14S,17R)-17-[(2S,3S)-3,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
| Internal ID | 038d600a-dc0e-4f09-8df3-0a46eec2967b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (3S,5R,10S,13R,14S,17R)-17-[(2S,3S)-3,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | CC(C1CCC2(C1(CCC3=C2CC(=O)C4C3(CCC(C4)O)C)C)O)C(CCC(C)(C)O)O |
| SMILES (Isomeric) | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC(=O)[C@H]4[C@@]3(CC[C@@H](C4)O)C)C)O)[C@H](CCC(C)(C)O)O |
| InChI | InChI=1S/C27H44O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h16-18,21-22,28-29,31-32H,6-15H2,1-5H3/t16-,17-,18+,21-,22-,25+,26+,27+/m0/s1 |
| InChI Key | ZBHXMNUVFBOPTI-MJNVIGLJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O5 |
| Molecular Weight | 448.60 g/mol |
| Exact Mass | 448.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.91 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3S,5R,10S,13R,14S,17R)-17-[(2S,3S)-3,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/ff4ea2a0-86d8-11ee-b64b-97e65176a0a6.jpg "2D Structure of (3S,5R,10S,13R,14S,17R)-17-[(2S,3S)-3,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.4901 | 49.01% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8169 | 81.69% |
| OATP2B1 inhibitior | - | 0.5764 | 57.64% |
| OATP1B1 inhibitior | + | 0.8502 | 85.02% |
| OATP1B3 inhibitior | + | 0.9242 | 92.42% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.8071 | 80.71% |
| P-glycoprotein inhibitior | - | 0.6511 | 65.11% |
| P-glycoprotein substrate | + | 0.5211 | 52.11% |
| CYP3A4 substrate | + | 0.6602 | 66.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8029 | 80.29% |
| CYP3A4 inhibition | - | 0.8075 | 80.75% |
| CYP2C9 inhibition | - | 0.9205 | 92.05% |
| CYP2C19 inhibition | - | 0.9353 | 93.53% |
| CYP2D6 inhibition | - | 0.9568 | 95.68% |
| CYP1A2 inhibition | - | 0.9447 | 94.47% |
| CYP2C8 inhibition | - | 0.6277 | 62.77% |
| CYP inhibitory promiscuity | - | 0.7589 | 75.89% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6662 | 66.62% |
| Eye corrosion | - | 0.9955 | 99.55% |
| Eye irritation | - | 0.9325 | 93.25% |
| Skin irritation | + | 0.6750 | 67.50% |
| Skin corrosion | - | 0.9613 | 96.13% |
| Ames mutagenesis | - | 0.7932 | 79.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4490 | 44.90% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5709 | 57.09% |
| skin sensitisation | - | 0.6285 | 62.85% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.6841 | 68.41% |
| Acute Oral Toxicity (c) | III | 0.7094 | 70.94% |
| Estrogen receptor binding | + | 0.7953 | 79.53% |
| Androgen receptor binding | + | 0.8073 | 80.73% |
| Thyroid receptor binding | + | 0.5907 | 59.07% |
| Glucocorticoid receptor binding | + | 0.7560 | 75.60% |
| Aromatase binding | + | 0.6706 | 67.06% |
| PPAR gamma | - | 0.5425 | 54.25% |
| Honey bee toxicity | - | 0.8000 | 80.00% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9946 | 99.46% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.31% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.05% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.00% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.46% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.38% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.06% | 97.79% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.88% | 83.82% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.80% | 89.34% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.18% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.05% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.76% | 85.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.84% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.39% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.39% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.84% | 97.14% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.79% | 91.03% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 84.77% | 94.78% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.77% | 97.05% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.23% | 96.77% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.89% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.81% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.46% | 99.23% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.25% | 93.31% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.09% | 96.43% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 81.57% | 95.69% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.37% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.34% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.06% | 96.47% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.91% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.89% | 94.45% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.74% | 94.66% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.57% | 95.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.11% | 95.89% |
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 | 162949357 |
| LOTUS | LTS0075009 |
| wikiData | Q105370611 |