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CID 101248366

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 a42386ae-ad02-4c9a-9518-578f2781566b
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)-6-[[(2S,4aR,4bS,6aS,7R,11aS,11bR)-4a,6a,7-trimethyl-8-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,7,8,11,11a,11b,12-dodecahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-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)
SMILES (Isomeric)
InChI InChI=1S/C53H84O20/c1-22(21-66-48-42(62)41(61)38(58)33(19-54)70-48)7-8-26-9-10-27-17-32-30-12-11-28-18-29(13-15-52(28,5)31(30)14-16-53(32,6)35(27)23(26)2)69-51-47(73-50-44(64)40(60)37(57)25(4)68-50)45(65)46(34(20-55)71-51)72-49-43(63)39(59)36(56)24(3)67-49/h9-11,22-26,29-34,36-51,54-65H,7-8,12-21H2,1-6H3/t22?,23-,24+,25+,26?,29+,30-,31+,32+,33-,34-,36+,37+,38-,39-,40-,41+,42-,43-,44-,45+,46-,47-,48-,49+,50+,51-,52+,53+/m1/s1
InChI Key IHEQNTSGMNXGIC-SDIOIGOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C53H84O20
Molecular Weight 1041.20 g/mol
Exact Mass 1040.55559506 g/mol
Topological Polar Surface Area (TPSA) 317.00 Ų
XlogP -0.10
Atomic LogP (AlogP) -0.20
H-Bond Acceptor 20
H-Bond Donor 12
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 101248366

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6576 65.76%
Caco-2 - 0.8785 87.85%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.9000 90.00%
Subcellular localzation Mitochondria 0.7530 75.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8539 85.39%
OATP1B3 inhibitior + 0.7971 79.71%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.8811 88.11%
P-glycoprotein inhibitior + 0.7417 74.17%
P-glycoprotein substrate + 0.6578 65.78%
CYP3A4 substrate + 0.7340 73.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8401 84.01%
CYP3A4 inhibition - 0.9643 96.43%
CYP2C9 inhibition - 0.9208 92.08%
CYP2C19 inhibition - 0.9191 91.91%
CYP2D6 inhibition - 0.9446 94.46%
CYP1A2 inhibition - 0.8938 89.38%
CYP2C8 inhibition + 0.7314 73.14%
CYP inhibitory promiscuity - 0.9084 90.84%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6130 61.30%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9041 90.41%
Skin irritation - 0.5830 58.30%
Skin corrosion - 0.9482 94.82%
Ames mutagenesis - 0.8224 82.24%
Human Ether-a-go-go-Related Gene inhibition + 0.8260 82.60%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.9246 92.46%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.8096 80.96%
Acute Oral Toxicity (c) III 0.4665 46.65%
Estrogen receptor binding + 0.8494 84.94%
Androgen receptor binding + 0.7502 75.02%
Thyroid receptor binding + 0.6056 60.56%
Glucocorticoid receptor binding + 0.7412 74.12%
Aromatase binding + 0.6687 66.87%
PPAR gamma + 0.8036 80.36%
Honey bee toxicity - 0.6276 62.76%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6250 62.50%
Fish aquatic toxicity + 0.9329 93.29%

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 98.92% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.49% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.83% 95.93%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 96.82% 89.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.48% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 94.50% 94.75%
CHEMBL2581 P07339 Cathepsin D 92.60% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.26% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.93% 97.09%
CHEMBL325 Q13547 Histone deacetylase 1 90.24% 95.92%
CHEMBL332 P03956 Matrix metalloproteinase-1 89.62% 94.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.46% 95.89%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 88.38% 89.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.80% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.87% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.05% 86.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.77% 90.08%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 85.73% 98.46%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.50% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.32% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.69% 94.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.50% 96.61%
CHEMBL237 P41145 Kappa opioid receptor 83.97% 98.10%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.79% 97.36%
CHEMBL4581 P52732 Kinesin-like protein 1 83.27% 93.18%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.56% 97.29%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.81% 94.45%
CHEMBL333 P08253 Matrix metalloproteinase-2 81.00% 96.31%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.00% 97.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.95% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.09% 100.00%

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.
Solanum aethiopicum

Cross-Links

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PubChem 101248366
LOTUS LTS0033719
wikiData Q105112961