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(2S,3R,4S,5R)-2-[(14R,16S,18S)-14,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol

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 a350c8a7-7ca2-4d75-a3e0-336cf164d05c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4S,5R)-2-[(14R,16S,18S)-14,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6(C5(C(CC(C6)OC7C(C(C(CO7)O)O)O)O)C)O)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC[C@]6(C5([C@@H](C[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)C)O)C)C)OC1
InChI InChI=1S/C32H52O9/c1-16-5-10-32(39-14-16)17(2)25-23(41-32)12-21-19-6-9-31(37)13-18(40-28-27(36)26(35)22(33)15-38-28)11-24(34)30(31,4)20(19)7-8-29(21,25)3/h16-28,33-37H,5-15H2,1-4H3/t16?,17?,18-,19?,20?,21?,22+,23?,24+,25?,26-,27+,28-,29?,30?,31-,32?/m0/s1
InChI Key CDJCQFDFKCXDKX-GABHVDRYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H52O9
Molecular Weight 580.70 g/mol
Exact Mass 580.36113323 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.34
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5R)-2-[(14R,16S,18S)-14,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5882 58.82%
Caco-2 - 0.8334 83.34%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6302 63.02%
OATP2B1 inhibitior - 0.5856 58.56%
OATP1B1 inhibitior + 0.9137 91.37%
OATP1B3 inhibitior + 0.9407 94.07%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior - 0.7955 79.55%
P-glycoprotein inhibitior + 0.6008 60.08%
P-glycoprotein substrate - 0.5121 51.21%
CYP3A4 substrate + 0.7517 75.17%
CYP2C9 substrate - 0.8019 80.19%
CYP2D6 substrate - 0.8229 82.29%
CYP3A4 inhibition - 0.9657 96.57%
CYP2C9 inhibition - 0.9263 92.63%
CYP2C19 inhibition - 0.8983 89.83%
CYP2D6 inhibition - 0.9533 95.33%
CYP1A2 inhibition - 0.9096 90.96%
CYP2C8 inhibition + 0.5898 58.98%
CYP inhibitory promiscuity - 0.9748 97.48%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5793 57.93%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9233 92.33%
Skin irritation - 0.6668 66.68%
Skin corrosion - 0.9411 94.11%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6446 64.46%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.7926 79.26%
skin sensitisation - 0.9303 93.03%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7564 75.64%
Acute Oral Toxicity (c) I 0.7341 73.41%
Estrogen receptor binding + 0.5802 58.02%
Androgen receptor binding + 0.7077 70.77%
Thyroid receptor binding - 0.6166 61.66%
Glucocorticoid receptor binding + 0.5492 54.92%
Aromatase binding + 0.6868 68.68%
PPAR gamma + 0.5703 57.03%
Honey bee toxicity - 0.6189 61.89%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.8357 83.57%

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 97.67% 96.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.99% 92.86%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.21% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.28% 97.25%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.46% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.73% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 90.64% 95.00%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 90.14% 97.86%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 89.57% 97.31%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.64% 89.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.24% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.23% 96.77%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.94% 82.69%
CHEMBL1951 P21397 Monoamine oxidase A 87.72% 91.49%
CHEMBL226 P30542 Adenosine A1 receptor 87.61% 95.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.52% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.33% 95.89%
CHEMBL259 P32245 Melanocortin receptor 4 85.06% 95.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.97% 89.00%
CHEMBL206 P03372 Estrogen receptor alpha 84.95% 97.64%
CHEMBL325 Q13547 Histone deacetylase 1 84.19% 95.92%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.28% 91.07%
CHEMBL260 Q16539 MAP kinase p38 alpha 82.72% 97.78%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.55% 100.00%
CHEMBL4302 P08183 P-glycoprotein 1 81.23% 92.98%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.21% 91.03%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.06% 97.50%
CHEMBL1871 P10275 Androgen Receptor 80.58% 96.43%
CHEMBL5255 O00206 Toll-like receptor 4 80.38% 92.50%

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.
Convallaria keiskei
Polygonatum odoratum

Cross-Links

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PubChem 6324954
NPASS NPC309680