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(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol

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 5c23dcfc-ec07-4864-ab1c-1a4ee7bf3d67
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H54O10/c1-16(14-33)6-5-7-17(2)23-25(37)26(38)28-31(23,4)11-9-22-30(3)10-8-18(12-19(30)20(34)13-32(22,28)40)42-29-27(39)24(36)21(35)15-41-29/h12,16-18,20-29,33-40H,5-11,13-15H2,1-4H3/t16-,17+,18-,20+,21+,22+,23-,24-,25+,26-,27+,28+,29-,30-,31+,32-/m0/s1
InChI Key ZRYSASIWKHAITO-SQDPVVMPSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C32H54O10
Molecular Weight 598.80 g/mol
Exact Mass 598.37169792 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 0.85
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7521 75.21%
Caco-2 - 0.8587 85.87%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6977 69.77%
OATP2B1 inhibitior - 0.5824 58.24%
OATP1B1 inhibitior + 0.8869 88.69%
OATP1B3 inhibitior + 0.8528 85.28%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.6557 65.57%
P-glycoprotein inhibitior + 0.5791 57.91%
P-glycoprotein substrate + 0.5977 59.77%
CYP3A4 substrate + 0.7169 71.69%
CYP2C9 substrate - 0.7890 78.90%
CYP2D6 substrate - 0.8406 84.06%
CYP3A4 inhibition - 0.9251 92.51%
CYP2C9 inhibition - 0.9075 90.75%
CYP2C19 inhibition - 0.8953 89.53%
CYP2D6 inhibition - 0.9373 93.73%
CYP1A2 inhibition - 0.8734 87.34%
CYP2C8 inhibition + 0.5502 55.02%
CYP inhibitory promiscuity - 0.9295 92.95%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6752 67.52%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9357 93.57%
Skin irritation - 0.5368 53.68%
Skin corrosion - 0.9468 94.68%
Ames mutagenesis - 0.5878 58.78%
Human Ether-a-go-go-Related Gene inhibition + 0.6712 67.12%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7071 70.71%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8588 85.88%
Acute Oral Toxicity (c) III 0.4223 42.23%
Estrogen receptor binding + 0.7094 70.94%
Androgen receptor binding + 0.6528 65.28%
Thyroid receptor binding - 0.5715 57.15%
Glucocorticoid receptor binding + 0.5668 56.68%
Aromatase binding + 0.6572 65.72%
PPAR gamma + 0.5723 57.23%
Honey bee toxicity - 0.8170 81.70%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6455 64.55%
Fish aquatic toxicity + 0.9152 91.52%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.59% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.96% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.80% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 93.41% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.41% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.93% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 90.83% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.63% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.33% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.22% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.70% 97.14%
CHEMBL4040 P28482 MAP kinase ERK2 87.42% 83.82%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.90% 100.00%
CHEMBL4302 P08183 P-glycoprotein 1 84.73% 92.98%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.75% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 82.40% 97.79%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.53% 96.77%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.43% 95.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.99% 86.33%
CHEMBL5028 O14672 ADAM10 80.58% 97.50%
CHEMBL1937 Q92769 Histone deacetylase 2 80.45% 94.75%

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 162999908
LOTUS LTS0063519
wikiData Q105382340