Weinbersterol disulfate B
| Internal ID | 46317b18-a447-486b-9db6-fcc87e69c60a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(2S,3S,5S,10S,13R,16S,17R)-16-hydroxy-13-(hydroxymethyl)-10-methyl-17-[4-(2-methyl-1-propan-2-ylcyclopropyl)butan-2-yl]-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H52O10S2/c1-17(2)29(14-19(29)4)10-8-18(3)27-24(32)13-23-21-7-6-20-12-25(39-41(33,34)35)26(40-42(36,37)38)15-28(20,5)22(21)9-11-30(23,27)16-31/h17-27,31-32H,6-16H2,1-5H3,(H,33,34,35)(H,36,37,38)/t18?,19?,20-,21?,22?,23?,24-,25-,26-,27-,28-,29?,30+/m0/s1 |
| InChI Key | USJRJXMGUMEVEB-INEALCQFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H52O10S2 |
| Molecular Weight | 636.90 g/mol |
| Exact Mass | 636.30019020 g/mol |
| Topological Polar Surface Area (TPSA) | 184.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.67 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| Sterol HB100 (Disodium salt) |
| 134515-54-1 |
| 24-Norcholane-2,3,16,18-tetrol, 23-(2-methyl-1-(1-methylethyl)cyclopropyl)-, 2,3-bis(hydrogen sulfate), (2beta,3alpha,5alpha,16beta,20xi)- |
| Sterol HB100 (*Disodium salt*) |
| [(2S,3S,5S,10S,13R,16S,17R)-16-hydroxy-13-(hydroxymethyl)-17-[3-(1-isopropyl-2-methyl-cyclopropyl)-1-methyl-propyl]-10-methyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate |
| 24-Norcholane-2,3,16,18-tetrol, 23-[2-methyl-1-(1-methylethyl)cyclopropyl]-, 2,3-bis(hydrogen sulfate), (2.beta.,3.alpha.,5.alpha.,16.beta.,20.xi.)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9628 | 96.28% |
| Caco-2 | - | 0.8464 | 84.64% |
| Blood Brain Barrier | + | 0.7385 | 73.85% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5051 | 50.51% |
| OATP2B1 inhibitior | - | 0.5672 | 56.72% |
| OATP1B1 inhibitior | + | 0.8449 | 84.49% |
| OATP1B3 inhibitior | + | 0.9255 | 92.55% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7316 | 73.16% |
| P-glycoprotein inhibitior | + | 0.6758 | 67.58% |
| P-glycoprotein substrate | + | 0.5573 | 55.73% |
| CYP3A4 substrate | + | 0.7335 | 73.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7797 | 77.97% |
| CYP3A4 inhibition | - | 0.8405 | 84.05% |
| CYP2C9 inhibition | - | 0.8129 | 81.29% |
| CYP2C19 inhibition | - | 0.7698 | 76.98% |
| CYP2D6 inhibition | - | 0.8962 | 89.62% |
| CYP1A2 inhibition | - | 0.7759 | 77.59% |
| CYP2C8 inhibition | + | 0.4482 | 44.82% |
| CYP inhibitory promiscuity | - | 0.8092 | 80.92% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | + | 0.5061 | 50.61% |
| Carcinogenicity (trinary) | Non-required | 0.6523 | 65.23% |
| Eye corrosion | - | 0.9467 | 94.67% |
| Eye irritation | - | 0.9194 | 91.94% |
| Skin irritation | - | 0.7576 | 75.76% |
| Skin corrosion | - | 0.8225 | 82.25% |
| Ames mutagenesis | - | 0.8178 | 81.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4644 | 46.44% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8284 | 82.84% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8714 | 87.14% |
| Acute Oral Toxicity (c) | III | 0.6354 | 63.54% |
| Estrogen receptor binding | + | 0.7348 | 73.48% |
| Androgen receptor binding | + | 0.7344 | 73.44% |
| Thyroid receptor binding | - | 0.5753 | 57.53% |
| Glucocorticoid receptor binding | + | 0.5946 | 59.46% |
| Aromatase binding | + | 0.6305 | 63.05% |
| PPAR gamma | + | 0.5552 | 55.52% |
| Honey bee toxicity | - | 0.6048 | 60.48% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9859 | 98.59% |
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 | 98.58% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.33% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.33% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.06% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.61% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.36% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.19% | 94.75% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.56% | 85.31% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.50% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.00% | 96.95% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 87.82% | 98.46% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 87.46% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.32% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.08% | 92.86% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.99% | 95.50% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 85.46% | 92.78% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.89% | 95.58% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.65% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.31% | 97.14% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.26% | 98.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.26% | 100.00% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 84.13% | 99.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.84% | 82.69% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.68% | 89.05% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.49% | 94.66% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.45% | 92.88% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 83.36% | 95.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.26% | 95.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.18% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.99% | 95.56% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 82.61% | 95.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.84% | 96.47% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.40% | 98.03% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.02% | 95.38% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.90% | 93.03% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.87% | 95.83% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.64% | 94.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.49% | 96.61% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 80.48% | 96.03% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.42% | 95.88% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.36% | 100.00% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 80.33% | 93.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.31% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.14% | 91.03% |
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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| PubChem | 452848 |
| LOTUS | LTS0063379 |
| wikiData | Q105278241 |