[(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S,3Z,5R)-6-methyl-5-propan-2-ylhepta-3,6-dien-2-yl]-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
| Internal ID | 094b3760-34d4-4bd4-aca5-16c5c52b449d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S,3Z,5R)-6-methyl-5-propan-2-ylhepta-3,6-dien-2-yl]-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate |
| SMILES (Canonical) | CC(C)C(C=CC(C)C1CCC2C1(CCC3C2CC(C4C3(CC(C(C4)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C)C(=C)C |
| SMILES (Isomeric) | C[C@@H](/C=C\[C@@H](C(C)C)C(=C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C |
| InChI | InChI=1S/C30H50O12S3/c1-17(2)20(18(3)4)9-8-19(5)22-10-11-23-21-14-26(40-43(31,32)33)25-15-27(41-44(34,35)36)28(42-45(37,38)39)16-30(25,7)24(21)12-13-29(22,23)6/h8-9,18-28H,1,10-16H2,2-7H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)/b9-8-/t19-,20+,21-,22+,23-,24-,25+,26-,27-,28-,29+,30+/m0/s1 |
| InChI Key | NHVCAAZLXLFSMV-ZMZAQJGDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O12S3 |
| Molecular Weight | 698.90 g/mol |
| Exact Mass | 698.24644055 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.47 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S,3Z,5R)-6-methyl-5-propan-2-ylhepta-3,6-dien-2-yl]-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/2f5e9630-821c-11ee-8c0d-67357a17e25d.jpg "2D Structure of [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S,3Z,5R)-6-methyl-5-propan-2-ylhepta-3,6-dien-2-yl]-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9579 | 95.79% |
| Caco-2 | - | 0.8464 | 84.64% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4086 | 40.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8679 | 86.79% |
| OATP1B3 inhibitior | + | 0.9028 | 90.28% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7238 | 72.38% |
| P-glycoprotein inhibitior | + | 0.7288 | 72.88% |
| P-glycoprotein substrate | - | 0.5766 | 57.66% |
| CYP3A4 substrate | + | 0.7311 | 73.11% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8032 | 80.32% |
| CYP3A4 inhibition | - | 0.9308 | 93.08% |
| CYP2C9 inhibition | - | 0.8046 | 80.46% |
| CYP2C19 inhibition | - | 0.7369 | 73.69% |
| CYP2D6 inhibition | - | 0.8817 | 88.17% |
| CYP1A2 inhibition | - | 0.7816 | 78.16% |
| CYP2C8 inhibition | - | 0.6235 | 62.35% |
| CYP inhibitory promiscuity | - | 0.7155 | 71.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.6134 | 61.34% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | - | 0.9251 | 92.51% |
| Skin irritation | - | 0.7332 | 73.32% |
| Skin corrosion | - | 0.8508 | 85.08% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7111 | 71.11% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5340 | 53.40% |
| skin sensitisation | - | 0.8033 | 80.33% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7078 | 70.78% |
| Acute Oral Toxicity (c) | III | 0.5979 | 59.79% |
| Estrogen receptor binding | + | 0.7546 | 75.46% |
| Androgen receptor binding | + | 0.7037 | 70.37% |
| Thyroid receptor binding | - | 0.5221 | 52.21% |
| Glucocorticoid receptor binding | + | 0.7286 | 72.86% |
| Aromatase binding | + | 0.5664 | 56.64% |
| PPAR gamma | + | 0.6828 | 68.28% |
| Honey bee toxicity | - | 0.5553 | 55.53% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6345 | 63.45% |
| 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 |
|---|---|---|---|---|
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 98.84% | 95.69% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 97.61% | 85.31% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.61% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.44% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.72% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.49% | 96.09% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 92.32% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.24% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.21% | 95.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.76% | 82.69% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.75% | 95.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.35% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.17% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.82% | 97.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.77% | 92.86% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.56% | 93.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.30% | 97.14% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 85.04% | 99.18% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.95% | 95.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.77% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.62% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.61% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.55% | 96.77% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 84.48% | 99.17% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 84.39% | 88.81% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.18% | 96.95% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.97% | 91.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.69% | 90.17% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.45% | 94.66% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.14% | 91.19% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 82.88% | 99.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.33% | 96.43% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.11% | 98.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.09% | 93.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.03% | 95.50% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.93% | 95.58% |
| CHEMBL268 | P43235 | Cathepsin K | 80.76% | 96.85% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 80.75% | 93.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.64% | 96.61% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 163105201 |
| LOTUS | LTS0117558 |
| wikiData | Q105179613 |