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Weinbersterol disulfate A

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID e2eb7c3b-6d00-4dcf-81d3-cc13b728425f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(2S,3S,5S,10S,13S,16S,17R)-16-hydroxy-17-[2-hydroxy-4-(2-methyl-1-propan-2-ylcyclopropyl)butan-2-yl]-10,13-dimethyl-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) CC1CC1(CCC(C)(C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OS(=O)(=O)O)OS(=O)(=O)O)C)C)O)O)C(C)C
SMILES (Isomeric) CC1CC1(CCC(C)([C@H]2[C@H](CC3[C@@]2(CCC4C3CC[C@@H]5[C@@]4(C[C@@H]([C@H](C5)OS(=O)(=O)O)OS(=O)(=O)O)C)C)O)O)C(C)C
InChI InChI=1S/C30H52O10S2/c1-17(2)30(15-18(30)3)12-11-29(6,32)26-23(31)14-22-20-8-7-19-13-24(39-41(33,34)35)25(40-42(36,37)38)16-28(19,5)21(20)9-10-27(22,26)4/h17-26,31-32H,7-16H2,1-6H3,(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 DNLPVXFQHZAMAQ-KRENUUKMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H52O10S2
Molecular Weight 636.90 g/mol
Exact Mass 636.30019020 g/mol
Topological Polar Surface Area (TPSA) 184.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 4.82
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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Sterol HB99
134515-53-0
24-Norcholane-2,3,16,20-tetrol, 23-(2-methyl-1-(1-methylethyl)cyclopropyl)-, 2,3-bis(hydrogen sulfate), (2beta,3alpha,5alpha,16beta,20xi)-
[(2S,3S,5S,10S,13S,16S,17R)-16-hydroxy-17-[1-hydroxy-3-(1-isopropyl-2-methyl-cyclopropyl)-1-methyl-propyl]-10,13-dimethyl-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-2,3,16,20-tetrol, 23-[2-methyl-1-(1-methylethyl)cyclopropyl]-, 2,3-bis(hydrogen sulfate), (2.beta.,3.alpha.,5.alpha.,16.beta.,20.xi.)-

2D Structure

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2D Structure of Weinbersterol disulfate A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9329 93.29%
Caco-2 - 0.8383 83.83%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Lysosomes 0.4302 43.02%
OATP2B1 inhibitior - 0.5682 56.82%
OATP1B1 inhibitior + 0.8431 84.31%
OATP1B3 inhibitior + 0.9216 92.16%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.6050 60.50%
P-glycoprotein inhibitior + 0.6985 69.85%
P-glycoprotein substrate + 0.5308 53.08%
CYP3A4 substrate + 0.7334 73.34%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.7862 78.62%
CYP3A4 inhibition - 0.8692 86.92%
CYP2C9 inhibition - 0.8090 80.90%
CYP2C19 inhibition - 0.7281 72.81%
CYP2D6 inhibition - 0.8928 89.28%
CYP1A2 inhibition - 0.7630 76.30%
CYP2C8 inhibition - 0.5647 56.47%
CYP inhibitory promiscuity - 0.8285 82.85%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) + 0.5200 52.00%
Carcinogenicity (trinary) Non-required 0.6450 64.50%
Eye corrosion - 0.9542 95.42%
Eye irritation - 0.9167 91.67%
Skin irritation - 0.7372 73.72%
Skin corrosion - 0.7969 79.69%
Ames mutagenesis - 0.7837 78.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4118 41.18%
Micronuclear + 0.5300 53.00%
Hepatotoxicity - 0.5894 58.94%
skin sensitisation - 0.8111 81.11%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.9396 93.96%
Acute Oral Toxicity (c) III 0.6048 60.48%
Estrogen receptor binding + 0.6670 66.70%
Androgen receptor binding + 0.6864 68.64%
Thyroid receptor binding - 0.6023 60.23%
Glucocorticoid receptor binding + 0.5875 58.75%
Aromatase binding + 0.6615 66.15%
PPAR gamma + 0.6226 62.26%
Honey bee toxicity - 0.5188 51.88%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9906 99.06%

Targets

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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
CHEMBL2179 P04062 Beta-glucocerebrosidase 99.12% 85.31%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.61% 96.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.43% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.02% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.37% 97.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 93.11% 91.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.85% 100.00%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 90.17% 99.17%
CHEMBL237 P41145 Kappa opioid receptor 89.88% 98.10%
CHEMBL2581 P07339 Cathepsin D 89.51% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.23% 97.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.09% 85.14%
CHEMBL1871 P10275 Androgen Receptor 87.71% 96.43%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.51% 95.89%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.30% 95.58%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.29% 92.86%
CHEMBL4581 P52732 Kinesin-like protein 1 84.37% 93.18%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.36% 95.89%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 84.18% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.63% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.56% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.42% 96.77%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.79% 93.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.57% 95.56%
CHEMBL204 P00734 Thrombin 82.40% 96.01%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 82.33% 99.00%
CHEMBL1937 Q92769 Histone deacetylase 2 81.97% 94.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.94% 96.47%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.91% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.58% 94.33%
CHEMBL2996 Q05655 Protein kinase C delta 81.44% 97.79%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.32% 92.78%
CHEMBL259 P32245 Melanocortin receptor 4 81.23% 95.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.15% 93.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.90% 96.95%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.76% 96.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.72% 95.50%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.58% 95.00%
CHEMBL4444 P04070 Vitamin K-dependent protein C 80.38% 93.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.36% 95.71%

Plants that contains it

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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.
There are no matching plants.

Cross-Links

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PubChem 452849
LOTUS LTS0028291
wikiData Q104985629