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(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol

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 2041e500-d3f4-445d-b366-358cf532e78b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H56O10/c1-17-27(36)25(35)16-26(41-17)43-19(3)34(39)14-11-24-22-8-7-20-15-21(9-12-32(20,4)23(22)10-13-33(24,34)5)44-31-29(38)30(40-6)28(37)18(2)42-31/h7-8,17-31,35-39H,9-16H2,1-6H3/t17-,18-,19+,20+,21+,22-,23+,24+,25-,26+,27-,28+,29-,30+,31+,32+,33+,34+/m1/s1
InChI Key IWAYUYHTTSFOJJ-ICZRGUMFSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C34H56O10
Molecular Weight 624.80 g/mol
Exact Mass 624.38734798 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.66
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7240 72.40%
Caco-2 - 0.8452 84.52%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5210 52.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8448 84.48%
OATP1B3 inhibitior + 0.8568 85.68%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7571 75.71%
BSEP inhibitior - 0.7612 76.12%
P-glycoprotein inhibitior + 0.6783 67.83%
P-glycoprotein substrate + 0.6477 64.77%
CYP3A4 substrate + 0.7230 72.30%
CYP2C9 substrate - 0.8022 80.22%
CYP2D6 substrate - 0.8419 84.19%
CYP3A4 inhibition - 0.9481 94.81%
CYP2C9 inhibition - 0.9300 93.00%
CYP2C19 inhibition - 0.9020 90.20%
CYP2D6 inhibition - 0.9502 95.02%
CYP1A2 inhibition - 0.8438 84.38%
CYP2C8 inhibition + 0.4604 46.04%
CYP inhibitory promiscuity - 0.9699 96.99%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5895 58.95%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9329 93.29%
Skin irritation - 0.5533 55.33%
Skin corrosion - 0.9185 91.85%
Ames mutagenesis - 0.6754 67.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7102 71.02%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6801 68.01%
skin sensitisation - 0.8818 88.18%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.9628 96.28%
Acute Oral Toxicity (c) I 0.3638 36.38%
Estrogen receptor binding + 0.7015 70.15%
Androgen receptor binding + 0.7043 70.43%
Thyroid receptor binding - 0.5674 56.74%
Glucocorticoid receptor binding + 0.6164 61.64%
Aromatase binding + 0.6520 65.20%
PPAR gamma + 0.6006 60.06%
Honey bee toxicity - 0.6918 69.18%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.8777 87.77%

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 98.21% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.24% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.75% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.65% 94.45%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 92.46% 97.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.68% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.42% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.45% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.66% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.33% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 87.18% 95.00%
CHEMBL1871 P10275 Androgen Receptor 86.00% 96.43%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.19% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.85% 97.14%
CHEMBL4073 P09237 Matrix metalloproteinase 7 84.80% 97.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.62% 89.00%
CHEMBL2581 P07339 Cathepsin D 81.84% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.63% 86.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.58% 92.88%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.54% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 81.53% 95.93%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.53% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.45% 91.07%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 80.38% 92.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.12% 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.
Trachelospermum asiaticum

Cross-Links

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PubChem 21626490
LOTUS LTS0067959
wikiData Q105121463