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Dongnoside 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 24528144-c78c-4550-a0db-7d290406d08f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2S,3S,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-[(4S,7S,8R,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]-4,6-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C62H102O31/c1-22-8-13-61(82-20-22)23(2)36-31(91-61)15-29-27-7-6-25-14-26(9-11-59(25,4)28(27)10-12-60(29,36)5)62(93-57-49(80)44(75)40(71)33(17-64)85-57)53(90-58-51(45(76)41(72)34(18-65)86-58)88-54-46(77)38(69)30(67)21-81-54)52(89-56-48(79)43(74)39(70)32(16-63)84-56)50(35(19-66)92-62)87-55-47(78)42(73)37(68)24(3)83-55/h22-58,63-80H,6-21H2,1-5H3/t22?,23-,24-,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+,52-,53+,54-,55-,56+,57+,58-,59-,60-,61?,62+/m0/s1
InChI Key GHMAUSNPKUGEEC-RMJYRNESSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C62H102O31
Molecular Weight 1343.50 g/mol
Exact Mass 1342.6405065 g/mol
Topological Polar Surface Area (TPSA) 484.00 Ų
XlogP -3.40
Atomic LogP (AlogP) -6.00
H-Bond Acceptor 31
H-Bond Donor 18
Rotatable Bonds 15

Synonyms

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149664-94-8
Tigogenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-2)-(beta-D-xylopyranosyl-(1-3)-beta-D-glucopyranosyl-(1-3))-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranoside
RefChem:135624
(2S,3R,4R,5R,6S)-2-((2S,3S,4S,5R,6R)-5-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-2-(hydroxymethyl)-6-((4S,7S,8R,9S,13S)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-16-yl)-4,6-bis(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)oxan-3-yl)oxy-6-methyloxane-3,4,5-triol
beta-D-Galactopyranoside, (3beta,5alpha,25R)-spirostan-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-2)-O-(O-beta-D-xylopyranosyl-(1-3)-beta-D-glucopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-

2D Structure

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2D Structure of Dongnoside A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5701 57.01%
Caco-2 - 0.8806 88.06%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.6894 68.94%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8802 88.02%
OATP1B3 inhibitior + 0.9538 95.38%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.6750 67.50%
P-glycoprotein inhibitior + 0.7427 74.27%
P-glycoprotein substrate - 0.5072 50.72%
CYP3A4 substrate + 0.7541 75.41%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8164 81.64%
CYP3A4 inhibition - 0.9310 93.10%
CYP2C9 inhibition - 0.9148 91.48%
CYP2C19 inhibition - 0.9061 90.61%
CYP2D6 inhibition - 0.9540 95.40%
CYP1A2 inhibition - 0.9262 92.62%
CYP2C8 inhibition + 0.7537 75.37%
CYP inhibitory promiscuity - 0.9445 94.45%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6280 62.80%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9017 90.17%
Skin irritation - 0.6831 68.31%
Skin corrosion - 0.9516 95.16%
Ames mutagenesis - 0.6062 60.62%
Human Ether-a-go-go-Related Gene inhibition + 0.7504 75.04%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.9415 94.15%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.9335 93.35%
Acute Oral Toxicity (c) I 0.7659 76.59%
Estrogen receptor binding + 0.8131 81.31%
Androgen receptor binding + 0.7406 74.06%
Thyroid receptor binding - 0.5070 50.70%
Glucocorticoid receptor binding + 0.6741 67.41%
Aromatase binding + 0.6597 65.97%
PPAR gamma + 0.7739 77.39%
Honey bee toxicity - 0.5439 54.39%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.7975 79.75%

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 98.73% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.93% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.54% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.31% 96.61%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 95.92% 95.58%
CHEMBL226 P30542 Adenosine A1 receptor 94.89% 95.93%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 94.23% 97.86%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.91% 96.38%
CHEMBL237 P41145 Kappa opioid receptor 92.81% 98.10%
CHEMBL233 P35372 Mu opioid receptor 91.52% 97.93%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 90.67% 97.31%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.07% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.60% 100.00%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 88.30% 87.16%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.24% 91.24%
CHEMBL332 P03956 Matrix metalloproteinase-1 87.79% 94.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 87.60% 95.83%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 86.90% 92.78%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.52% 97.25%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.95% 97.36%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.86% 96.77%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.35% 97.50%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 85.28% 98.99%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.83% 89.05%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.78% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.18% 95.89%
CHEMBL4073 P09237 Matrix metalloproteinase 7 83.64% 97.56%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 83.35% 95.36%
CHEMBL259 P32245 Melanocortin receptor 4 83.05% 95.38%
CHEMBL206 P03372 Estrogen receptor alpha 82.81% 97.64%
CHEMBL2094128 P24941 Cyclin-dependent kinase 2/cyclin A 82.64% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.58% 89.00%
CHEMBL204 P00734 Thrombin 82.17% 96.01%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.88% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.76% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 81.56% 91.49%
CHEMBL5255 O00206 Toll-like receptor 4 81.55% 92.50%
CHEMBL2996 Q05655 Protein kinase C delta 81.33% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.12% 86.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.14% 92.86%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 44149635
LOTUS LTS0147377
wikiData Q105008616