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(2S,3R,4S,5R)-2-[(9S,13S,14S,15R,18R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-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 3e292750-889b-420e-b3e0-30460eae6776
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4S,5R)-2-[(9S,13S,14S,15R,18R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(C(C(C(C6)O)O)OC7C(C(C(CO7)O)O)O)C)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC[C@H]6[C@@]5([C@@H]([C@@H](C(C6)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)C)OC1
InChI InChI=1S/C32H52O9/c1-15-7-10-32(39-13-15)16(2)24-23(41-32)12-20-18-6-5-17-11-21(33)26(36)28(31(17,4)19(18)8-9-30(20,24)3)40-29-27(37)25(35)22(34)14-38-29/h15-29,33-37H,5-14H2,1-4H3/t15?,16?,17-,18?,19?,20?,21?,22-,23?,24?,25+,26-,27-,28-,29+,30+,31+,32?/m1/s1
InChI Key GZMNAJUVLAIUAJ-WHDQNLILSA-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 3.00
Atomic LogP (AlogP) 2.20
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-[(9S,13S,14S,15R,18R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-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 - 0.8391 83.91%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6302 63.02%
OATP2B1 inhibitior - 0.5868 58.68%
OATP1B1 inhibitior + 0.9318 93.18%
OATP1B3 inhibitior + 0.9407 94.07%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior - 0.8799 87.99%
P-glycoprotein inhibitior - 0.4667 46.67%
P-glycoprotein substrate - 0.5501 55.01%
CYP3A4 substrate + 0.7374 73.74%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8067 80.67%
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 + 0.6651 66.51%
CYP inhibitory promiscuity - 0.9748 97.48%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5793 57.93%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9259 92.59%
Skin irritation - 0.6668 66.68%
Skin corrosion - 0.9411 94.11%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4291 42.91%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.9303 93.03%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.8061 80.61%
Acute Oral Toxicity (c) I 0.7341 73.41%
Estrogen receptor binding + 0.5643 56.43%
Androgen receptor binding + 0.6588 65.88%
Thyroid receptor binding - 0.5921 59.21%
Glucocorticoid receptor binding - 0.4736 47.36%
Aromatase binding + 0.6567 65.67%
PPAR gamma + 0.5682 56.82%
Honey bee toxicity - 0.5382 53.82%
Biodegradation - 0.8500 85.00%
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 96.70% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.90% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.68% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.52% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 92.14% 89.05%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.91% 92.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.83% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.56% 100.00%
CHEMBL204 P00734 Thrombin 90.33% 96.01%
CHEMBL237 P41145 Kappa opioid receptor 87.42% 98.10%
CHEMBL233 P35372 Mu opioid receptor 87.20% 97.93%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.03% 82.69%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.60% 95.50%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 85.05% 98.99%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.78% 92.86%
CHEMBL259 P32245 Melanocortin receptor 4 84.59% 95.38%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 83.33% 97.86%
CHEMBL1914 P06276 Butyrylcholinesterase 83.19% 95.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 83.14% 97.31%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.08% 91.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.04% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.85% 95.89%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.77% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.23% 92.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.02% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 81.01% 90.17%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.24% 95.58%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.20% 96.38%

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 tokoro

Cross-Links

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PubChem 11968998
NPASS NPC234425