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Xysmalorin

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 2994b097-f047-449b-80f6-6c8ac389bac7
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 3-[(3S,8R,9S,10R,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H52O14/c1-33-8-5-18(46-32-30(28(42)26(40)23(14-37)48-32)49-31-29(43)27(41)25(39)22(13-36)47-31)12-17(33)3-4-21-20(33)6-9-34(2)19(7-10-35(21,34)44)16-11-24(38)45-15-16/h3,11,18-23,25-32,36-37,39-44H,4-10,12-15H2,1-2H3/t18-,19+,20-,21+,22+,23+,25+,26+,27-,28-,29+,30+,31-,32+,33-,34+,35-/m0/s1
InChI Key BPYRVOCFRMKMIP-VNHOZMEZSA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C35H52O14
Molecular Weight 696.80 g/mol
Exact Mass 696.33570633 g/mol
Topological Polar Surface Area (TPSA) 225.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -0.83
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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31387-88-9
3-[(3S,8R,9S,10R,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
DTXSID00953426
AKOS040754490
NCGC00385195-01
3-[(2-O-Hexopyranosylhexopyranosyl)oxy]-14-hydroxycarda-5,20(22)-dienolide
NCGC00385195-01_C35H52O14_Carda-5,20(22)-dienolide, 3-[(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-14-hydroxy-, (3beta)-

2D Structure

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2D Structure of Xysmalorin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8668 86.68%
Caco-2 - 0.8900 89.00%
Blood Brain Barrier - 0.7150 71.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8621 86.21%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9104 91.04%
OATP1B3 inhibitior + 0.9257 92.57%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.6648 66.48%
P-glycoprotein inhibitior + 0.6607 66.07%
P-glycoprotein substrate + 0.5088 50.88%
CYP3A4 substrate + 0.7137 71.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9010 90.10%
CYP3A4 inhibition - 0.9166 91.66%
CYP2C9 inhibition - 0.9247 92.47%
CYP2C19 inhibition - 0.9304 93.04%
CYP2D6 inhibition - 0.9222 92.22%
CYP1A2 inhibition - 0.9080 90.80%
CYP2C8 inhibition + 0.5358 53.58%
CYP inhibitory promiscuity - 0.9201 92.01%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5549 55.49%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9286 92.86%
Skin irritation - 0.5502 55.02%
Skin corrosion - 0.9384 93.84%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7860 78.60%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.9206 92.06%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.6815 68.15%
Acute Oral Toxicity (c) I 0.7472 74.72%
Estrogen receptor binding + 0.7774 77.74%
Androgen receptor binding + 0.8081 80.81%
Thyroid receptor binding - 0.6314 63.14%
Glucocorticoid receptor binding + 0.5701 57.01%
Aromatase binding + 0.6342 63.42%
PPAR gamma + 0.6464 64.64%
Honey bee toxicity - 0.6898 68.98%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5450 54.50%
Fish aquatic toxicity + 0.9554 95.54%

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 98.43% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.73% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.73% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.43% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 94.56% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.17% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.15% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.31% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.18% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.73% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.43% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.47% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 87.04% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.99% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 86.88% 92.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.50% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.39% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.39% 97.36%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.32% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.40% 93.04%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.28% 94.33%

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.
Virola elongata
Virola sebifera
Xysmalobium undulatum

Cross-Links

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PubChem 208007
LOTUS LTS0017240
wikiData Q104201974