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(1S,2S,4S,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-one

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 fa35fcf6-5b27-4e2b-b5a8-1a49c4d01541
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (1S,2S,4S,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H62O16/c1-15-25-23(53-35(15)49)13-22-20-7-6-18-12-19(8-10-39(18,4)21(20)9-11-40(22,25)5)52-38-34(56-37-31(47)29(45)27(43)17(3)51-37)32(48)33(24(14-41)54-38)55-36-30(46)28(44)26(42)16(2)50-36/h6,15-17,19-34,36-38,41-48H,7-14H2,1-5H3/t15-,16-,17-,19-,20+,21-,22-,23-,24+,25-,26-,27-,28+,29+,30+,31+,32-,33+,34+,36-,37-,38+,39-,40-/m0/s1
InChI Key DITLNCLWUCYKIJ-GSXMROJOSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C40H62O16
Molecular Weight 798.90 g/mol
Exact Mass 798.40378589 g/mol
Topological Polar Surface Area (TPSA) 244.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -0.37
H-Bond Acceptor 16
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,4S,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8265 82.65%
Caco-2 - 0.8825 88.25%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8227 82.27%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8927 89.27%
OATP1B3 inhibitior + 0.8894 88.94%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.5906 59.06%
P-glycoprotein inhibitior + 0.7157 71.57%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7495 74.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8877 88.77%
CYP3A4 inhibition - 0.9036 90.36%
CYP2C9 inhibition - 0.9272 92.72%
CYP2C19 inhibition - 0.9364 93.64%
CYP2D6 inhibition - 0.9308 93.08%
CYP1A2 inhibition - 0.8366 83.66%
CYP2C8 inhibition + 0.5651 56.51%
CYP inhibitory promiscuity - 0.8601 86.01%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4783 47.83%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9219 92.19%
Skin irritation + 0.5897 58.97%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis - 0.9100 91.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7320 73.20%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.9152 91.52%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.7656 76.56%
Acute Oral Toxicity (c) III 0.5928 59.28%
Estrogen receptor binding + 0.8282 82.82%
Androgen receptor binding + 0.6861 68.61%
Thyroid receptor binding - 0.5601 56.01%
Glucocorticoid receptor binding + 0.6008 60.08%
Aromatase binding + 0.6633 66.33%
PPAR gamma + 0.6774 67.74%
Honey bee toxicity - 0.5717 57.17%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9632 96.32%

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 98.15% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.49% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.13% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.60% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.13% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 91.53% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.07% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.94% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.60% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 90.52% 94.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.05% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.51% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 87.92% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.96% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.82% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.55% 95.56%
CHEMBL2581 P07339 Cathepsin D 85.96% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.74% 97.36%
CHEMBL1871 P10275 Androgen Receptor 82.63% 96.43%
CHEMBL1914 P06276 Butyrylcholinesterase 81.35% 95.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.29% 93.04%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.03% 97.33%

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.
Asparagus dumosus
Dioscorea spongiosa

Cross-Links

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PubChem 100958774
LOTUS LTS0274993
wikiData Q104981663