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Spongiosides A

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 3de74b1f-2e03-45dd-9bb3-3087cf258fd3
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC(C7C(C)C(CCC(C)C)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)CO)O)O)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@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)C[C@@H]([C@@H]7[C@H](C)[C@H](CCC(C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)CO)O)O)O
InChI InChI=1S/C51H86O21/c1-20(2)8-11-29(54)21(3)33-30(68-48-42(63)39(60)36(57)31(18-52)69-48)17-28-26-10-9-24-16-25(12-14-50(24,6)27(26)13-15-51(28,33)7)67-49-45(72-47-41(62)38(59)35(56)23(5)66-47)43(64)44(32(19-53)70-49)71-46-40(61)37(58)34(55)22(4)65-46/h9,20-23,25-49,52-64H,8,10-19H2,1-7H3/t21-,22+,23+,25+,26-,27+,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46+,47+,48-,49-,50+,51+/m1/s1
InChI Key CMVKGKGHOKTWFO-JIOSVILMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C51H86O21
Molecular Weight 1035.20 g/mol
Exact Mass 1034.56615975 g/mol
Topological Polar Surface Area (TPSA) 337.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -1.32
H-Bond Acceptor 21
H-Bond Donor 13
Rotatable Bonds 15

Synonyms

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RefChem:185008
(2S,3R,4R,5R,6S)-2-((2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-(((3S,8S,9S,10R,13S,14S,16S,17R)-17-((2S,3S)-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-16-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-yl)oxy)-5-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl)oxy-6-methyloxane-3,4,5-triol
(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CHEMBL486480

2D Structure

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2D Structure of Spongiosides A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7547 75.47%
Caco-2 - 0.8859 88.59%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7664 76.64%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8919 89.19%
OATP1B3 inhibitior - 0.2571 25.71%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.8843 88.43%
P-glycoprotein inhibitior + 0.7365 73.65%
P-glycoprotein substrate + 0.6349 63.49%
CYP3A4 substrate + 0.7354 73.54%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9485 94.85%
CYP2C9 inhibition - 0.8767 87.67%
CYP2C19 inhibition - 0.9161 91.61%
CYP2D6 inhibition - 0.9371 93.71%
CYP1A2 inhibition - 0.9112 91.12%
CYP2C8 inhibition + 0.7048 70.48%
CYP inhibitory promiscuity - 0.9421 94.21%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6022 60.22%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9071 90.71%
Skin irritation - 0.5835 58.35%
Skin corrosion - 0.9447 94.47%
Ames mutagenesis - 0.9054 90.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8081 80.81%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.8992 89.92%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.9733 97.33%
Acute Oral Toxicity (c) III 0.5598 55.98%
Estrogen receptor binding + 0.8415 84.15%
Androgen receptor binding + 0.7200 72.00%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5992 59.92%
Aromatase binding + 0.6533 65.33%
PPAR gamma + 0.7756 77.56%
Honey bee toxicity - 0.6437 64.37%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9262 92.62%

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 99.22% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 99.14% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.70% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.39% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.14% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.64% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.99% 95.89%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.82% 98.05%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.96% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.79% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.76% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.47% 93.56%
CHEMBL237 P41145 Kappa opioid receptor 89.37% 98.10%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.25% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.11% 95.89%
CHEMBL332 P03956 Matrix metalloproteinase-1 88.02% 94.50%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.92% 95.58%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.73% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.00% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.42% 86.33%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.35% 97.29%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.80% 89.05%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.36% 97.33%
CHEMBL2996 Q05655 Protein kinase C delta 84.13% 97.79%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.21% 90.08%
CHEMBL3401 O75469 Pregnane X receptor 82.31% 94.73%
CHEMBL4073 P09237 Matrix metalloproteinase 7 82.05% 97.56%
CHEMBL333 P08253 Matrix metalloproteinase-2 81.98% 96.31%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.77% 100.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.92% 89.67%

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.
Dioscorea spongiosa

Cross-Links

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PubChem 11040408
LOTUS LTS0208405
wikiData Q104965275