[2-[(3S,8S,9R,10R,12R,13S,14R,17S)-12-benzoyloxy-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate
| Internal ID | 9a89bbb6-0aaa-481b-9767-fba0162a05c1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | [2-[(3S,8S,9R,10R,12R,13S,14R,17S)-12-benzoyloxy-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate |
| SMILES (Canonical) | CC12CCC(CC1=CCC3(C2CC(C4(C3(CCC4(C(=O)COC(=O)C5=CC=CC=C5)O)O)C)OC(=O)C6=CC=CC=C6)O)O |
| SMILES (Isomeric) | C[C@]12CC[C@@H](CC1=CC[C@@]3([C@@H]2C[C@H]([C@]4([C@@]3(CC[C@]4(C(=O)COC(=O)C5=CC=CC=C5)O)O)C)OC(=O)C6=CC=CC=C6)O)O |
| InChI | InChI=1S/C35H40O9/c1-31-15-14-25(36)19-24(31)13-16-33(40)26(31)20-28(44-30(39)23-11-7-4-8-12-23)32(2)34(41,17-18-35(32,33)42)27(37)21-43-29(38)22-9-5-3-6-10-22/h3-13,25-26,28,36,40-42H,14-21H2,1-2H3/t25-,26+,28+,31-,32+,33-,34+,35+/m0/s1 |
| InChI Key | UBXADOXCCDPUJZ-RMFNXNFISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H40O9 |
| Molecular Weight | 604.70 g/mol |
| Exact Mass | 604.26723285 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.53 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [2-[(3S,8S,9R,10R,12R,13S,14R,17S)-12-benzoyloxy-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/05265de0-83cc-11ee-a92f-ef78e9c72568.jpg "2D Structure of [2-[(3S,8S,9R,10R,12R,13S,14R,17S)-12-benzoyloxy-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9643 | 96.43% |
| Caco-2 | - | 0.8419 | 84.19% |
| Blood Brain Barrier | + | 0.6940 | 69.40% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8889 | 88.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8787 | 87.87% |
| OATP1B3 inhibitior | + | 0.9200 | 92.00% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7779 | 77.79% |
| BSEP inhibitior | + | 0.9871 | 98.71% |
| P-glycoprotein inhibitior | + | 0.7605 | 76.05% |
| P-glycoprotein substrate | + | 0.5853 | 58.53% |
| CYP3A4 substrate | + | 0.7125 | 71.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8690 | 86.90% |
| CYP3A4 inhibition | - | 0.8810 | 88.10% |
| CYP2C9 inhibition | - | 0.8429 | 84.29% |
| CYP2C19 inhibition | - | 0.8753 | 87.53% |
| CYP2D6 inhibition | - | 0.9181 | 91.81% |
| CYP1A2 inhibition | - | 0.8239 | 82.39% |
| CYP2C8 inhibition | + | 0.7972 | 79.72% |
| CYP inhibitory promiscuity | - | 0.8972 | 89.72% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7070 | 70.70% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.9323 | 93.23% |
| Skin irritation | - | 0.5153 | 51.53% |
| Skin corrosion | - | 0.9485 | 94.85% |
| Ames mutagenesis | - | 0.7270 | 72.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7134 | 71.34% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9165 | 91.65% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.8104 | 81.04% |
| Acute Oral Toxicity (c) | III | 0.4454 | 44.54% |
| Estrogen receptor binding | + | 0.8243 | 82.43% |
| Androgen receptor binding | + | 0.7663 | 76.63% |
| Thyroid receptor binding | + | 0.5726 | 57.26% |
| Glucocorticoid receptor binding | + | 0.7947 | 79.47% |
| Aromatase binding | + | 0.6570 | 65.70% |
| PPAR gamma | + | 0.6113 | 61.13% |
| Honey bee toxicity | - | 0.7708 | 77.08% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5145 | 51.45% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.71% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.45% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.67% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.56% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.10% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.11% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.06% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 86.59% | 97.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.30% | 82.69% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.89% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.89% | 94.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.36% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.12% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.83% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102093806 |
| LOTUS | LTS0263900 |
| wikiData | Q105269710 |