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[3,4,5-trihydroxy-6-[[3-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-2-yl]methyl hydrogen sulfate

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 84f318f4-6171-438e-8418-44b10d075e29
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [3,4,5-trihydroxy-6-[[3-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-2-yl]methyl hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H44O11S/c1-13(28)21-19(37-25-24(32)23(31)22(30)20(38-25)12-36-39(33,34)35)11-18-16-5-4-14-10-15(29)6-8-26(14,2)17(16)7-9-27(18,21)3/h4,13,15-25,28-32H,5-12H2,1-3H3,(H,33,34,35)
InChI Key HBCQBIDUQSZBLK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H44O11S
Molecular Weight 576.70 g/mol
Exact Mass 576.26043339 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 0.93
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-trihydroxy-6-[[3-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-2-yl]methyl hydrogen sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8576 85.76%
Caco-2 - 0.8787 87.87%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4732 47.32%
OATP2B1 inhibitior - 0.5776 57.76%
OATP1B1 inhibitior + 0.9114 91.14%
OATP1B3 inhibitior + 0.9318 93.18%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7771 77.71%
BSEP inhibitior - 0.6400 64.00%
P-glycoprotein inhibitior - 0.4794 47.94%
P-glycoprotein substrate + 0.5991 59.91%
CYP3A4 substrate + 0.7319 73.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8463 84.63%
CYP3A4 inhibition - 0.8568 85.68%
CYP2C9 inhibition - 0.7742 77.42%
CYP2C19 inhibition - 0.7368 73.68%
CYP2D6 inhibition - 0.8693 86.93%
CYP1A2 inhibition - 0.7484 74.84%
CYP2C8 inhibition + 0.6104 61.04%
CYP inhibitory promiscuity - 0.8672 86.72%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.5900 59.00%
Carcinogenicity (trinary) Non-required 0.6053 60.53%
Eye corrosion - 0.9790 97.90%
Eye irritation - 0.9402 94.02%
Skin irritation - 0.7382 73.82%
Skin corrosion - 0.9010 90.10%
Ames mutagenesis - 0.7554 75.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4015 40.15%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.6103 61.03%
skin sensitisation - 0.8474 84.74%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.9429 94.29%
Acute Oral Toxicity (c) III 0.5683 56.83%
Estrogen receptor binding + 0.6946 69.46%
Androgen receptor binding + 0.6996 69.96%
Thyroid receptor binding - 0.5955 59.55%
Glucocorticoid receptor binding + 0.6477 64.77%
Aromatase binding + 0.6666 66.66%
PPAR gamma - 0.5052 50.52%
Honey bee toxicity - 0.6842 68.42%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9915 99.15%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.61% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 98.33% 95.93%
CHEMBL2581 P07339 Cathepsin D 95.24% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 94.51% 85.31%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.50% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.97% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.74% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.44% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.36% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.31% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.53% 96.38%
CHEMBL1871 P10275 Androgen Receptor 87.86% 96.43%
CHEMBL5255 O00206 Toll-like receptor 4 87.84% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.62% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.92% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.01% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.98% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.41% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.79% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.37% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.04% 95.83%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.54% 93.04%
CHEMBL3401 O75469 Pregnane X receptor 80.73% 94.73%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.51% 92.78%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.39% 82.50%

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.
Periploca graeca

Cross-Links

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PubChem 72984746
LOTUS LTS0200947
wikiData Q105025216