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Virescenoside Z8

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 604c8e7c-0680-4ccd-a918-df049f41531a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 6-[[(1S,2S,3R,4aR,4bR,7R,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H38O9/c1-5-24(2)9-8-14-13(10-24)6-7-16-25(14,3)11-15(27)21(31)26(16,4)12-34-23-19(30)17(28)18(29)20(35-23)22(32)33/h5-7,10,14-21,23,27-31H,1,8-9,11-12H2,2-4H3,(H,32,33)/t14-,15+,16+,17?,18?,19?,20?,21+,23?,24-,25+,26+/m0/s1
InChI Key DWAYJEOEXYXHTI-ZNEGHLHHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H38O9
Molecular Weight 494.60 g/mol
Exact Mass 494.25158279 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 0.75
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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6-[[(1S,2S,3R,4aR,4bR,7R,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
(2S,3S,4R,5S,6R)-6-(((1S,2S,3R,4aR,4bR,7R,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-1-yl)methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
(2S,3S,4R,5S,6R)-6-[[(1S,2S,3R,4aR,4bR,7R,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
6-(((1S,2S,3R,4ar,4BR,7R,10ar)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,10a-decahydrophenanthren-1-yl)methoxy)-3,4,5-trihydroxyoxane-2-carboxylate
6-(((1S,2S,3R,4aR,4bR,7R,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-1-yl)methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
6-{[(1S,2S,3R,4ar,4BR,7R,10ar)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,10a-decahydrophenanthren-1-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylate
RefChem:194421
CHEBI:200214

2D Structure

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2D Structure of Virescenoside Z8

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8614 86.14%
Caco-2 - 0.7885 78.85%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8033 80.33%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8694 86.94%
OATP1B3 inhibitior + 0.7901 79.01%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7568 75.68%
BSEP inhibitior + 0.5847 58.47%
P-glycoprotein inhibitior - 0.5950 59.50%
P-glycoprotein substrate - 0.7219 72.19%
CYP3A4 substrate + 0.6815 68.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8837 88.37%
CYP3A4 inhibition - 0.7951 79.51%
CYP2C9 inhibition - 0.8610 86.10%
CYP2C19 inhibition - 0.8336 83.36%
CYP2D6 inhibition - 0.9400 94.00%
CYP1A2 inhibition - 0.7795 77.95%
CYP2C8 inhibition + 0.5889 58.89%
CYP inhibitory promiscuity - 0.9445 94.45%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7171 71.71%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9586 95.86%
Skin irritation + 0.5447 54.47%
Skin corrosion - 0.9432 94.32%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7050 70.50%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6423 64.23%
skin sensitisation - 0.8871 88.71%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.7021 70.21%
Acute Oral Toxicity (c) III 0.6302 63.02%
Estrogen receptor binding + 0.6948 69.48%
Androgen receptor binding + 0.6228 62.28%
Thyroid receptor binding + 0.6045 60.45%
Glucocorticoid receptor binding + 0.7025 70.25%
Aromatase binding + 0.6712 67.12%
PPAR gamma + 0.6165 61.65%
Honey bee toxicity - 0.8030 80.30%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6355 63.55%
Fish aquatic toxicity + 0.9850 98.50%

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 98.80% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 97.14% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.12% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.96% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 89.08% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.31% 86.33%
CHEMBL5028 O14672 ADAM10 85.73% 97.50%
CHEMBL2581 P07339 Cathepsin D 85.56% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.51% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.09% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.13% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.64% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.68% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.29% 97.25%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.68% 100.00%
CHEMBL4208 P20618 Proteasome component C5 80.59% 90.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139583955
LOTUS LTS0057211
wikiData Q75069730