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2-[3,5-Dihydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-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 8714e431-b7be-4528-a2f0-8e0747ba5351
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[3,5-dihydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)OC2C(C(C(C(O2)CO)O)O)O)O)C)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)OC2C(C(C(C(O2)CO)O)O)O)O)C)C)C)OC1
InChI InChI=1S/C50H80O22/c1-19-8-11-50(64-17-19)20(2)32-28(72-50)14-26-24-7-6-22-12-23(53)13-31(49(22,5)25(24)9-10-48(26,32)4)68-47-43(42(36(58)30(16-52)67-47)70-44-38(60)34(56)27(54)18-63-44)71-46-40(62)41(33(55)21(3)65-46)69-45-39(61)37(59)35(57)29(15-51)66-45/h6,19-21,23-47,51-62H,7-18H2,1-5H3
InChI Key TVFQAQXRMCZRJH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H80O22
Molecular Weight 1033.20 g/mol
Exact Mass 1032.51412418 g/mol
Topological Polar Surface Area (TPSA) 335.00 Ų
XlogP -1.10
Atomic LogP (AlogP) -2.35
H-Bond Acceptor 22
H-Bond Donor 12
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[3,5-Dihydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-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 + 0.7571 75.71%
Caco-2 - 0.8878 88.78%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7376 73.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8586 85.86%
OATP1B3 inhibitior + 0.8994 89.94%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.7812 78.12%
P-glycoprotein inhibitior + 0.7328 73.28%
P-glycoprotein substrate + 0.6133 61.33%
CYP3A4 substrate + 0.7544 75.44%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8216 82.16%
CYP3A4 inhibition - 0.9268 92.68%
CYP2C9 inhibition - 0.9182 91.82%
CYP2C19 inhibition - 0.9234 92.34%
CYP2D6 inhibition - 0.9343 93.43%
CYP1A2 inhibition - 0.9102 91.02%
CYP2C8 inhibition + 0.7888 78.88%
CYP inhibitory promiscuity - 0.9302 93.02%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5116 51.16%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9094 90.94%
Skin irritation + 0.4929 49.29%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.7754 77.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7680 76.80%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8697 86.97%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.8499 84.99%
Acute Oral Toxicity (c) I 0.5904 59.04%
Estrogen receptor binding + 0.8483 84.83%
Androgen receptor binding + 0.7367 73.67%
Thyroid receptor binding - 0.5376 53.76%
Glucocorticoid receptor binding + 0.6076 60.76%
Aromatase binding + 0.6674 66.74%
PPAR gamma + 0.7836 78.36%
Honey bee toxicity - 0.5651 56.51%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9176 91.76%

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 98.43% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.02% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.49% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.96% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.42% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.87% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.63% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.58% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.59% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 87.52% 92.50%
CHEMBL1914 P06276 Butyrylcholinesterase 85.54% 95.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.98% 96.61%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.83% 93.04%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.07% 93.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.67% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.60% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.35% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.27% 92.94%
CHEMBL2581 P07339 Cathepsin D 82.25% 98.95%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.19% 92.88%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.51% 97.53%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.50% 96.00%

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.
Brodiaea californica

Cross-Links

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PubChem 85099238
LOTUS LTS0274435
wikiData Q105265260