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(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-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 bc3e6f06-e328-4089-8f06-b58eaafd1be6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3CCC4(C5CCC6(C(CCC6(C5CC=C4C3)O)C(C)O)C)C)C)O)OC)O
SMILES (Isomeric) C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2OC)O[C@H]3CC[C@@]4([C@H]5CC[C@@]6([C@H](CC[C@@]6([C@@H]5CC=C4C3)O)[C@H](C)O)C)C)C)O)OC)O
InChI InChI=1S/C35H58O10/c1-18(36)23-12-15-35(39)25-9-8-21-16-22(10-13-33(21,4)24(25)11-14-34(23,35)5)44-27-17-26(40-6)30(20(3)42-27)45-32-29(38)31(41-7)28(37)19(2)43-32/h8,18-20,22-32,36-39H,9-17H2,1-7H3/t18-,19+,20+,22-,23+,24-,25+,26+,27-,28-,29+,30+,31-,32-,33-,34+,35-/m0/s1
InChI Key IPWUXBATRUGPLD-VIRRBAFHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H58O10
Molecular Weight 638.80 g/mol
Exact Mass 638.40299804 g/mol
Topological Polar Surface Area (TPSA) 136.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.46
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-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 + 0.9301 93.01%
Caco-2 - 0.8441 84.41%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5946 59.46%
OATP2B1 inhibitior - 0.8636 86.36%
OATP1B1 inhibitior + 0.8906 89.06%
OATP1B3 inhibitior + 0.9145 91.45%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8071 80.71%
BSEP inhibitior - 0.5541 55.41%
P-glycoprotein inhibitior + 0.6905 69.05%
P-glycoprotein substrate + 0.6837 68.37%
CYP3A4 substrate + 0.7191 71.91%
CYP2C9 substrate - 0.7878 78.78%
CYP2D6 substrate - 0.8325 83.25%
CYP3A4 inhibition - 0.9235 92.35%
CYP2C9 inhibition - 0.9089 90.89%
CYP2C19 inhibition - 0.9115 91.15%
CYP2D6 inhibition - 0.9328 93.28%
CYP1A2 inhibition - 0.8317 83.17%
CYP2C8 inhibition + 0.5740 57.40%
CYP inhibitory promiscuity - 0.9082 90.82%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5357 53.57%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9309 93.09%
Skin irritation + 0.5103 51.03%
Skin corrosion - 0.9269 92.69%
Ames mutagenesis - 0.8154 81.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6863 68.63%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.6926 69.26%
skin sensitisation - 0.8634 86.34%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8854 88.54%
Acute Oral Toxicity (c) I 0.3297 32.97%
Estrogen receptor binding + 0.6843 68.43%
Androgen receptor binding + 0.7396 73.96%
Thyroid receptor binding - 0.6149 61.49%
Glucocorticoid receptor binding + 0.5701 57.01%
Aromatase binding + 0.6453 64.53%
PPAR gamma + 0.6301 63.01%
Honey bee toxicity - 0.6651 66.51%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9118 91.18%

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 98.48% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.96% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.90% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.12% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.63% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.22% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.83% 100.00%
CHEMBL2581 P07339 Cathepsin D 91.44% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.11% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 88.40% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.11% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.45% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.70% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.50% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.12% 96.77%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.15% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.93% 91.07%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.79% 90.71%
CHEMBL4208 P20618 Proteasome component C5 81.48% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.41% 94.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.19% 95.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.18% 95.71%

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.
Hemidesmus indicus

Cross-Links

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PubChem 102014180
LOTUS LTS0272272
wikiData Q105117570