CID 10079422
| Internal ID | e6c7f8fa-5ef2-4b11-98c9-f8350b6d4a47 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 17-hydroxysteroids |
| IUPAC Name | |
| SMILES (Canonical) | CC1C2C(C=C3C2(C(CC4C3CCC5C4(CC6=C(C5)N=C7CC8(C(CCC9C8CC(C2(C9=CC3C2(C(C2(O3)CCC(CO2)(C)O)C)O)C)O)CC7=N6)C)C)O)C)OC11CCC(CO1)(C)O |
| SMILES (Isomeric) | C[C@H]1[C@H]2[C@H](C=C3[C@@]2([C@@H](C[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC6=C(C5)N=C7C[C@]8([C@@H](CC[C@@H]9[C@@H]8C[C@H]([C@]2(C9=C[C@H]3[C@@]2([C@@H]([C@]2(O3)CC[C@](CO2)(C)O)C)O)C)O)CC7=N6)C)C)O)C)O[C@]11CC[C@](CO1)(C)O |
| InChI | InChI=1S/C54H76N2O9/c1-27-45-41(64-52(27)15-13-46(3,59)25-62-52)19-35-31-11-9-29-17-37-39(23-48(29,5)33(31)20-42(57)50(35,45)7)55-38-18-30-10-12-32-34(49(30,6)24-40(38)56-37)21-43(58)51(8)36(32)22-44-54(51,61)28(2)53(65-44)16-14-47(4,60)26-63-53/h19,22,27-34,41-45,57-61H,9-18,20-21,23-26H2,1-8H3/t27-,28+,29-,30-,31+,32+,33-,34-,41-,42+,43+,44-,45-,46-,47-,48-,49-,50+,51+,52+,53+,54+/m0/s1 |
| InChI Key | JEGZCUVXFJVBSJ-FHNMGURFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H76N2O9 |
| Molecular Weight | 897.20 g/mol |
| Exact Mass | 896.55508201 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 6.33 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9731 | 97.31% |
| Caco-2 | - | 0.8573 | 85.73% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4167 | 41.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8379 | 83.79% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9474 | 94.74% |
| P-glycoprotein inhibitior | + | 0.7539 | 75.39% |
| P-glycoprotein substrate | + | 0.6971 | 69.71% |
| CYP3A4 substrate | + | 0.7322 | 73.22% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.7914 | 79.14% |
| CYP3A4 inhibition | - | 0.9266 | 92.66% |
| CYP2C9 inhibition | - | 0.8838 | 88.38% |
| CYP2C19 inhibition | - | 0.8685 | 86.85% |
| CYP2D6 inhibition | - | 0.9030 | 90.30% |
| CYP1A2 inhibition | - | 0.6286 | 62.86% |
| CYP2C8 inhibition | + | 0.7734 | 77.34% |
| CYP inhibitory promiscuity | - | 0.8146 | 81.46% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5039 | 50.39% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9023 | 90.23% |
| Skin irritation | - | 0.7031 | 70.31% |
| Skin corrosion | - | 0.9318 | 93.18% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6979 | 69.79% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8456 | 84.56% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5837 | 58.37% |
| Acute Oral Toxicity (c) | III | 0.6010 | 60.10% |
| Estrogen receptor binding | + | 0.7862 | 78.62% |
| Androgen receptor binding | + | 0.7747 | 77.47% |
| Thyroid receptor binding | + | 0.5775 | 57.75% |
| Glucocorticoid receptor binding | + | 0.7538 | 75.38% |
| Aromatase binding | + | 0.6639 | 66.39% |
| PPAR gamma | + | 0.7978 | 79.78% |
| Honey bee toxicity | - | 0.7277 | 72.77% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9011 | 90.11% |
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 | 96.36% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.39% | 97.09% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 90.50% | 97.53% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.32% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.66% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 89.06% | 95.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 88.73% | 95.38% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 88.48% | 100.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 87.75% | 96.39% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.63% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.07% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.83% | 99.23% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.22% | 89.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.91% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.56% | 95.93% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.42% | 97.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.87% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.35% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 80.31% | 97.50% |
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 | 10079422 |
| LOTUS | LTS0240063 |
| wikiData | Q105126062 |