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1-[(3S,8S,9S,10R,13S,14S,17S)-3-[(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-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

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 64fa6969-ec63-4287-9864-7d6070c83297
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 1-[(3S,8S,9S,10R,13S,14S,17S)-3-[(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-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H62O15/c1-16(41)22-8-9-23-21-7-6-19-14-20(10-12-38(19,4)24(21)11-13-39(22,23)5)51-37-34(54-36-31(47)29(45)27(43)18(3)50-36)32(48)33(25(15-40)52-37)53-35-30(46)28(44)26(42)17(2)49-35/h6,17-18,20-37,40,42-48H,7-15H2,1-5H3/t17-,18-,20-,21-,22+,23-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38-,39+/m0/s1
InChI Key NDEUIBHHZWDISF-REJRBWNSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H62O15
Molecular Weight 770.90 g/mol
Exact Mass 770.40887127 g/mol
Topological Polar Surface Area (TPSA) 234.00 Ų
XlogP -0.10
Atomic LogP (AlogP) 0.04
H-Bond Acceptor 15
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 1-[(3S,8S,9S,10R,13S,14S,17S)-3-[(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-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7812 78.12%
Caco-2 - 0.8818 88.18%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8084 80.84%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8742 87.42%
OATP1B3 inhibitior + 0.8294 82.94%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.7279 72.79%
P-glycoprotein inhibitior + 0.6963 69.63%
P-glycoprotein substrate - 0.5554 55.54%
CYP3A4 substrate + 0.7647 76.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8581 85.81%
CYP3A4 inhibition - 0.9405 94.05%
CYP2C9 inhibition - 0.9388 93.88%
CYP2C19 inhibition - 0.9454 94.54%
CYP2D6 inhibition - 0.9413 94.13%
CYP1A2 inhibition - 0.8366 83.66%
CYP2C8 inhibition + 0.5758 57.58%
CYP inhibitory promiscuity - 0.8911 89.11%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5829 58.29%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9245 92.45%
Skin irritation + 0.5744 57.44%
Skin corrosion - 0.9457 94.57%
Ames mutagenesis - 0.9337 93.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7596 75.96%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.8750 87.50%
skin sensitisation - 0.9166 91.66%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.8393 83.93%
Acute Oral Toxicity (c) III 0.5850 58.50%
Estrogen receptor binding + 0.8171 81.71%
Androgen receptor binding + 0.6678 66.78%
Thyroid receptor binding - 0.5927 59.27%
Glucocorticoid receptor binding + 0.5802 58.02%
Aromatase binding + 0.6748 67.48%
PPAR gamma + 0.6587 65.87%
Honey bee toxicity - 0.6669 66.69%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5005 50.05%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.61% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.21% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 95.39% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.91% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.71% 89.00%
CHEMBL2581 P07339 Cathepsin D 91.66% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.96% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.79% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.28% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.66% 97.36%
CHEMBL5255 O00206 Toll-like receptor 4 84.26% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.08% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.00% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 83.98% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.86% 94.00%
CHEMBL5028 O14672 ADAM10 82.68% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.93% 94.45%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.92% 93.04%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.11% 95.56%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.05% 89.05%

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

Cross-Links

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PubChem 163048285
LOTUS LTS0206953
wikiData Q105177510